Butan-1-ol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Butan-1-ol |
| CAS number | 71-36-3 |
| COE number | 52 |
| JECFA number | 85 |
| Flavouring type | substances |
| FL No. | 02.004 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 263 |
| IUPAC Name | butan-1-ol |
| InChI | InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 |
| InChI Key | LRHPLDYGYMQRHN-UHFFFAOYSA-N |
| Canonical SMILES | CCCCO |
| Molecular Formula | C4H10O |
| Wikipedia | butyl alcohol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 74.123 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 13.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 G g A A C A A A C A C g g 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 Q 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 = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 74.073 |
| Exact Mass | 74.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9671 |
| Human Intestinal Absorption | HIA+ | 0.9975 |
| Caco-2 Permeability | Caco2+ | 0.7735 |
| P-glycoprotein Substrate | Non-substrate | 0.6911 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9271 |
| Non-inhibitor | 0.9763 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9056 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6829 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7943 |
| CYP450 2D6 Substrate | Non-substrate | 0.8739 |
| CYP450 3A4 Substrate | Non-substrate | 0.7518 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5346 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9197 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9353 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9112 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9519 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9359 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9140 |
| Non-inhibitor | 0.9084 | |
| AMES Toxicity | Non AMES toxic | 0.9323 |
| Carcinogens | Non-carcinogens | 0.5097 |
| Fish Toxicity | Low FHMT | 0.6302 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9783 |
| Honey Bee Toxicity | High HBT | 0.7226 |
| Biodegradation | Ready biodegradable | 0.9561 |
| Acute Oral Toxicity | III | 0.8441 |
| Carcinogenicity (Three-class) | Non-required | 0.7129 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3571 | LogS |
| Caco-2 Permeability | 1.5571 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6978 | LD50, mol/kg |
| Fish Toxicity | 3.1132 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.3047 | pIGC50, ug/L |
From admetSAR
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:
- Haloalkane dehalogenase activity
- Specific Function:
- Catalyzes hydrolytic cleavage of carbon-halogen bonds in halogenated aliphatic compounds, leading to the formation of the corresponding primary alcohols, halide ions and protons. Has a broad substrate specificity since not only monochloroalkanes (C3 to C10) but also dichloroalkanes (> C3), bromoalkanes, and chlorinated aliphatic alcohols were good substrates. Shows almost no activity with 1,2-dichloroethane, but very high activity with the brominated analog. Is involved in the degradation of the important environmental pollutant gamma-hexachlorocyclohexane (lindane) as it also catalyzes conversion of 1,3,4,6-tetrachloro-1,4-cyclohexadiene (1,4-TCDN) to 2,5-dichloro-2,5-cyclohexadiene-1,4-diol (2,5-DDOL) via the intermediate 2,4,5-trichloro-2,5-cyclohexadiene-1-ol (2,4,5-DNOL).
- Gene Name:
- linB
- Uniprot ID:
- P51698
- Molecular Weight:
- 33107.275 Da
From T3DB