HEPTANE-1-THIOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | HEPTYL MERCAPTAN |
| CAS number: | 1639-09-4 |
| COE number: | 11485 |
| JECFA number: | 1663 |
| FEMA number: | 4259 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4-JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 15422 |
| IUPAC Name | heptane-1-thiol |
| InChI | InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 |
| InChI Key | VPIAKHNXCOTPAY-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCS |
| Molecular Formula | C7H16S |
| Wikipedia | 1-heptanethiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 132.265 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 35.4 |
| CACTVS Substructure Key Fingerprint | A A A D c e B g 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 A A A G A Q A A A A A C A C E Q A C C A A A A A A Q 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 I A A A A A A A A A A A A A A A E 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 A A A A A A A = = |
| Topological Polar Surface Area | 1.0 |
| Monoisotopic Mass | 132.097 |
| Exact Mass | 132.097 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9701 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7610 |
| P-glycoprotein Substrate | Non-substrate | 0.6414 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8506 |
| Non-inhibitor | 0.7683 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8522 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8070 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8060 |
| CYP450 2D6 Substrate | Non-substrate | 0.7218 |
| CYP450 3A4 Substrate | Non-substrate | 0.7331 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5190 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8685 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8551 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8434 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9178 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7090 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8965 |
| Non-inhibitor | 0.7623 | |
| AMES Toxicity | Non AMES toxic | 0.9818 |
| Carcinogens | Non-carcinogens | 0.5123 |
| Fish Toxicity | High FHMT | 0.9616 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9980 |
| Honey Bee Toxicity | High HBT | 0.7608 |
| Biodegradation | Not ready biodegradable | 0.5848 |
| Acute Oral Toxicity | III | 0.8086 |
| Carcinogenicity (Three-class) | Non-required | 0.6892 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9212 | LogS |
| Caco-2 Permeability | 1.5202 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9425 | LD50, mol/kg |
| Fish Toxicity | 0.2920 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1453 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thiols |
| Subclass | Alkylthiols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkylthiols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alkylthiol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
From ClassyFire