METHYL ALCOHOL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | METHYL ALCOHOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 67-56-1 |
| Regnum |
175.105 177.2800 175.300 176.180 177.1200 176.210 177.2420 176.200 177.2460 73.345 73.615 172.859 172.560 172.867 173.250 173.385 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 887 |
| IUPAC Name | methanol |
| InChI | InChI=1S/CH4O/c1-2/h2H,1H3 |
| InChI Key | OKKJLVBELUTLKV-UHFFFAOYSA-N |
| Canonical SMILES | CO |
| Molecular Formula | CH4O |
| Wikipedia | methanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 32.042 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 2.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y A A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A E g A A C A A A A A A A A A I C A A A A A g A A A A A A A A A A A A A A A A A A A A A A A A A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 32.026 |
| Exact Mass | 32.026 |
| XLogP3 | None |
| XLogP3-AA | -0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9591 |
| Human Intestinal Absorption | HIA+ | 0.9762 |
| Caco-2 Permeability | Caco2+ | 0.7159 |
| P-glycoprotein Substrate | Non-substrate | 0.8373 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9866 |
| Non-inhibitor | 0.9834 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9241 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4542 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7692 |
| CYP450 2D6 Substrate | Non-substrate | 0.9324 |
| CYP450 3A4 Substrate | Non-substrate | 0.7895 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8974 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9672 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9716 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9637 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9919 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9749 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9413 |
| Non-inhibitor | 0.9778 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.6456 |
| Fish Toxicity | Low FHMT | 0.7964 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9143 |
| Honey Bee Toxicity | High HBT | 0.8128 |
| Biodegradation | Ready biodegradable | 0.6883 |
| Acute Oral Toxicity | IV | 0.6282 |
| Carcinogenicity (Three-class) | Non-required | 0.6588 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 1.5075 | LogS |
| Caco-2 Permeability | 1.4021 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4930 | LD50, mol/kg |
| Fish Toxicity | 3.8260 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -2.5450 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | Oral |
|---|---|
| Mechanism of Toxicity | The target of methanol in the eye is the retina, specifically the optic disk and optic nerve. Muller cells and rod and cone cells are altered functionally and structurally, because cytochrome oxidase activity in mitochondria is inhibited, resulting in a reduction in ATP. |
| Metabolism | Methanol is metabolized to formaldehyde by alcohol dehydrogenase, then from that to formate by formaldehyde dehydrogenase, and then to carbon dioxide by limited H4 folate. |
| Toxicity Values | None |
| Lethal Dose | None |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | None |
| Health Effects | Acute methanol poisoning in humans is characterized by an asymptomatic period of 12h to 24h followed by formic acidemia, ocular toxicity, coma, and in extreme cases death. Visual disturbances develop between 18h to 48h after ingestion and range from mild photophobia and blurred vision to markedly reduced visual acuity and complete blindness. (T10) |
| Treatment | None |
| Reference |
|
From T3DB
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Primary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). |
From ClassyFire
Targets
- General Function:
- Iron ion binding
- Specific Function:
- Cytochrome c oxidase is the component of the respiratory chain that catalyzes the reduction of oxygen to water. Subunits 1-3 form the functional core of the enzyme complex. CO I is the catalytic subunit of the enzyme. Electrons originating in cytochrome c are transferred via the copper A center of subunit 2 and heme A of subunit 1 to the bimetallic center formed by heme A3 and copper B.
- Gene Name:
- MT-CO1
- Uniprot ID:
- P00395
- Molecular Weight:
- 57040.91 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Specific Function:
- Cytochrome c oxidase is the component of the respiratory chain that catalyzes the reduction of oxygen to water. Subunits 1-3 form the functional core of the enzyme complex. Subunit 2 transfers the electrons from cytochrome c via its binuclear copper A center to the bimetallic center of the catalytic subunit 1.
- Gene Name:
- MT-CO2
- Uniprot ID:
- P00403
- Molecular Weight:
- 25564.73 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Specific Function:
- Subunits I, II and III form the functional core of the enzyme complex.
- Gene Name:
- MT-CO3
- Uniprot ID:
- P00414
- Molecular Weight:
- 29950.6 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Specific Function:
- This protein is one of the nuclear-coded polypeptide chains of cytochrome c oxidase, the terminal oxidase in mitochondrial electron transport.
- Gene Name:
- COX4I1
- Uniprot ID:
- P13073
- Molecular Weight:
- 19576.6 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Specific Function:
- This protein is one of the nuclear-coded polypeptide chains of cytochrome c oxidase, the terminal oxidase in mitochondrial electron transport.
- Gene Name:
- COX4I2
- Uniprot ID:
- Q96KJ9
- Molecular Weight:
- 20010.02 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Metal ion binding
- Specific Function:
- This is the heme A-containing chain of cytochrome c oxidase, the terminal oxidase in mitochondrial electron transport.
- Gene Name:
- COX5A
- Uniprot ID:
- P20674
- Molecular Weight:
- 16761.985 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Metal ion binding
- Specific Function:
- This protein is one of the nuclear-coded polypeptide chains of cytochrome c oxidase, the terminal oxidase in mitochondrial electron transport.
- Gene Name:
- COX5B
- Uniprot ID:
- P10606
- Molecular Weight:
- 13695.57 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Specific Function:
- This protein is one of the nuclear-coded polypeptide chains of cytochrome c oxidase, the terminal oxidase in mitochondrial electron transport.
- Gene Name:
- COX6A1
- Uniprot ID:
- P12074
- Molecular Weight:
- 12154.8 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Specific Function:
- This protein is one of the nuclear-coded polypeptide chains of cytochrome c oxidase, the terminal oxidase in mitochondrial electron transport.
- Gene Name:
- COX6A2
- Uniprot ID:
- Q02221
- Molecular Weight:
- 10815.32 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Specific Function:
- Connects the two COX monomers into the physiological dimeric form.
- Gene Name:
- COX6B1
- Uniprot ID:
- P14854
- Molecular Weight:
- 10192.345 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Specific Function:
- Connects the two COX monomers into the physiological dimeric form.
- Gene Name:
- COX6B2
- Uniprot ID:
- Q6YFQ2
- Molecular Weight:
- 10528.905 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Specific Function:
- This protein is one of the nuclear-coded polypeptide chains of cytochrome c oxidase, the terminal oxidase in mitochondrial electron transport.
- Gene Name:
- COX6C
- Uniprot ID:
- P09669
- Molecular Weight:
- 8781.36 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Specific Function:
- This protein is one of the nuclear-coded polypeptide chains of cytochrome c oxidase, the terminal oxidase in mitochondrial electron transport.
- Gene Name:
- COX7A1
- Uniprot ID:
- P24310
- Molecular Weight:
- 9117.44 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Specific Function:
- This protein is one of the nuclear-coded polypeptide chains of cytochrome c oxidase, the terminal oxidase in mitochondrial electron transport.
- Gene Name:
- COX7A2
- Uniprot ID:
- P14406
- Molecular Weight:
- 9395.89 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Specific Function:
- This protein is one of the nuclear-coded polypeptide chains of cytochrome c oxidase, the terminal oxidase in mitochondrial electron transport. Plays a role in proper central nervous system (CNS) development in vertebrates.
- Gene Name:
- COX7B
- Uniprot ID:
- P24311
- Molecular Weight:
- 9160.485 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Specific Function:
- This protein is one of the nuclear-coded polypeptide chains of cytochrome c oxidase, the terminal oxidase in mitochondrial electron transport.
- Gene Name:
- COX7B2
- Uniprot ID:
- Q8TF08
- Molecular Weight:
- 9077.43 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Specific Function:
- This protein is one of the nuclear-coded polypeptide chains of cytochrome c oxidase, the terminal oxidase in mitochondrial electron transport.
- Gene Name:
- COX7C
- Uniprot ID:
- P15954
- Molecular Weight:
- 7245.45 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Specific Function:
- This protein is one of the nuclear-coded polypeptide chains of cytochrome c oxidase, the terminal oxidase in mitochondrial electron transport.
- Gene Name:
- COX8A
- Uniprot ID:
- P10176
- Molecular Weight:
- 7579.0 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Specific Function:
- This protein is one of the nuclear-coded polypeptide chains of cytochrome c oxidase, the terminal oxidase in mitochondrial electron transport.
- Gene Name:
- COX8C
- Uniprot ID:
- Q7Z4L0
- Molecular Weight:
- 8128.575 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
- General Function:
- Cytochrome-c oxidase activity
- Gene Name:
- COX7A2P2
- Uniprot ID:
- O60397
- Molecular Weight:
- 11840.715 Da
References
- Eells JT, Henry MM, Summerfelt P, Wong-Riley MT, Buchmann EV, Kane M, Whelan NT, Whelan HT: Therapeutic photobiomodulation for methanol-induced retinal toxicity. Proc Natl Acad Sci U S A. 2003 Mar 18;100(6):3439-44. Epub 2003 Mar 7. [12626762 ]
From T3DB