Propane-1, 2-diol (propylene glycol)
Relevant Data
Food Additives Approved in the United States
Food Additives Approved by WHO:
General Information
Chemical name | Propane-1, 2-diol (propylene glycol) |
E No. | E 1520 |
INS. | 1520 |
CAS number | 57-55-6 |
Group | No |
From webgate.ec.europa.eu
Authorisation of the use of this additive in Food Additives
The additive is authorised to be used in the following category(ies):
category(ies) | Individual restriction(s)/exception(s) | footnote |
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From webgate.ec.europa.eu
Computed Descriptors
Download SDF2D Structure | |
CID | 1030 |
IUPAC Name | propane-1,2-diol |
InChI | InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 |
InChI Key | DNIAPMSPPWPWGF-UHFFFAOYSA-N |
Canonical SMILES | CC(CO)O |
Molecular Formula | C3H8O2 |
Wikipedia | propylene glycol |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 76.095 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 1 |
Complexity | 20.9 |
CACTVS Substructure Key Fingerprint | A A A D c c B A M 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 B S 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 B E A A A A A A A Q A A A A A A B 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 | 40.5 |
Monoisotopic Mass | 76.052 |
Exact Mass | 76.052 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 5 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 1 |
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+ | 0.7184 |
Human Intestinal Absorption | HIA+ | 0.9832 |
Caco-2 Permeability | Caco2- | 0.6594 |
P-glycoprotein Substrate | Non-substrate | 0.7162 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9157 |
Non-inhibitor | 0.9440 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.9401 |
Distribution | ||
Subcellular localization | Mitochondria | 0.5057 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8320 |
CYP450 2D6 Substrate | Non-substrate | 0.8739 |
CYP450 3A4 Substrate | Non-substrate | 0.7434 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.7858 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.9388 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9526 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.8969 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9599 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9580 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9568 |
Non-inhibitor | 0.9008 | |
AMES Toxicity | Non AMES toxic | 0.9132 |
Carcinogens | Carcinogens | 0.5000 |
Fish Toxicity | Low FHMT | 0.9032 |
Tetrahymena Pyriformis Toxicity | Low TPT | 0.9973 |
Honey Bee Toxicity | High HBT | 0.6370 |
Biodegradation | Ready biodegradable | 0.9505 |
Acute Oral Toxicity | IV | 0.6282 |
Carcinogenicity (Three-class) | Non-required | 0.7445 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | 1.3774 | LogS |
Caco-2 Permeability | 0.5065 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 0.6112 | LD50, mol/kg |
Fish Toxicity | 3.6991 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -2.7956 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
Route of Exposure | None |
---|---|
Mechanism of Toxicity | None |
Metabolism | None |
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 | None |
Treatment | None |
Reference |
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From T3DB
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Organic oxygen compounds |
Class | Organooxygen compounds |
Subclass | Alcohols and polyols |
Intermediate Tree Nodes | Polyols |
Direct Parent | 1,2-diols |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Secondary alcohol - 1,2-diol - Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound |
Description | This compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. |
From ClassyFire
Targets
- General Function:
- Protein-glutamine gamma-glutamyltransferase activity
- Specific Function:
- Factor XIII is activated by thrombin and calcium ion to a transglutaminase that catalyzes the formation of gamma-glutamyl-epsilon-lysine cross-links between fibrin chains, thus stabilizing the fibrin clot. Also cross-link alpha-2-plasmin inhibitor, or fibronectin, to the alpha chains of fibrin.
- Gene Name:
- F13A1
- Uniprot ID:
- P00488
- Molecular Weight:
- 83266.805 Da
References
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [17016423 ]
- General Function:
- Zinc ion binding
- Specific Function:
- Ligand-activated transcription factor. Receptor for bile acids such as chenodeoxycholic acid, lithocholic acid and deoxycholic acid. Represses the transcription of the cholesterol 7-alpha-hydroxylase gene (CYP7A1) through the induction of NR0B2 or FGF19 expression, via two distinct mechanisms. Activates the intestinal bile acid-binding protein (IBABP). Activates the transcription of bile salt export pump ABCB11 by directly recruiting histone methyltransferase CARM1 to this locus.
- Gene Name:
- NR1H4
- Uniprot ID:
- Q96RI1
- Molecular Weight:
- 55913.915 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- 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
- General Function:
- Iron ion binding
- Gene Name:
- cs1
- Uniprot ID:
- Q05581
- Molecular Weight:
- 35369.325 Da
- General Function:
- Lactaldehyde reductase activity
- Gene Name:
- fucO
- Uniprot ID:
- P0A9S1
- Molecular Weight:
- 40513.025 Da
- General Function:
- Catalytic activity
- Gene Name:
- dhaB1
- Uniprot ID:
- Q8GEZ8
- Molecular Weight:
- 88046.08 Da
From T3DB