1,1-Propanedithiol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1,1-Propanedithiol |
| CAS number | 88497-17-0 |
| Flavouring type | substances |
| FL No. | 12.300 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5373780 |
| IUPAC Name | (E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one |
| InChI | InChI=1S/C13H16O2/c1-10(2)13(14)9-6-11-4-7-12(15-3)8-5-11/h4-10H,1-3H3/b9-6+ |
| InChI Key | ZIXVMEYRFPMOAV-RMKNXTFCSA-N |
| Canonical SMILES | CC(C)C(=O)C=CC1=CC=C(C=C1)OC |
| Molecular Formula | C13H16O2 |
| Wikipedia | 1-(4-methoxyphenyl)-4-methyl-1-penten-3-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 204.269 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 223.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 w A A A A A A A A A A A B A A A A G g A A A A A A D Q S A m A I y B o A A B A C I A q B S A A A C C A A g I A A I i A E G C M g M J i K E M R q A M C A k w B E I q Y e A w A A O I A A A 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 204.115 |
| Exact Mass | 204.115 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.8581 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9003 |
| P-glycoprotein Substrate | Non-substrate | 0.6825 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7521 |
| Non-inhibitor | 0.8627 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8747 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8672 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7746 |
| CYP450 2D6 Substrate | Non-substrate | 0.7295 |
| CYP450 3A4 Substrate | Substrate | 0.5169 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7341 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9382 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9492 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6912 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8580 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6384 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9118 |
| Non-inhibitor | 0.9578 | |
| AMES Toxicity | Non AMES toxic | 0.9103 |
| Carcinogens | Non-carcinogens | 0.6961 |
| Fish Toxicity | High FHMT | 0.9421 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9902 |
| Honey Bee Toxicity | High HBT | 0.9182 |
| Biodegradation | Not ready biodegradable | 0.5472 |
| Acute Oral Toxicity | III | 0.9070 |
| Carcinogenicity (Three-class) | Non-required | 0.6119 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3879 | LogS |
| Caco-2 Permeability | 1.9340 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7916 | LD50, mol/kg |
| Fish Toxicity | 0.8259 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4831 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Anisole - Styrene - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Enone - Acryloyl-group - Alpha,beta-unsaturated ketone - Ketone - Ether - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
From ClassyFire