1,3-Dimethoxybenzene
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1,3-Dimethoxybenzene |
| CAS number | 151-10-0 |
| COE number | 189 |
| JECFA number | 1249 |
| Flavouring type | substances |
| FL No. | 04.016 |
| 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 | 9025 |
| IUPAC Name | 1,3-dimethoxybenzene |
| InChI | InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3 |
| InChI Key | DPZNOMCNRMUKPS-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC(=CC=C1)OC |
| Molecular Formula | C8H10O2 |
| Wikipedia | 1,3-dimethoxybenzene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.166 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 83.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 C A S A k A I y B o A A B A C A A C B C A A A C C A A g I A A I i A A G C I g M J y K E M R q A M C A l w B U I q A e A Y A w A A A A A C A A A A A A A A A A Q A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 138.068 |
| Exact Mass | 138.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9399 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8877 |
| P-glycoprotein Substrate | Non-substrate | 0.7612 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8927 |
| Non-inhibitor | 0.9534 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8453 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8059 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8317 |
| CYP450 2D6 Substrate | Non-substrate | 0.8161 |
| CYP450 3A4 Substrate | Non-substrate | 0.6279 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7427 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9818 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9531 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7433 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9116 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7324 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8483 |
| Non-inhibitor | 0.9685 | |
| AMES Toxicity | Non AMES toxic | 0.9255 |
| Carcinogens | Non-carcinogens | 0.7230 |
| Fish Toxicity | High FHMT | 0.5052 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9161 |
| Honey Bee Toxicity | High HBT | 0.8861 |
| Biodegradation | Ready biodegradable | 0.7517 |
| Acute Oral Toxicity | III | 0.8248 |
| Carcinogenicity (Three-class) | Non-required | 0.5752 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2993 | LogS |
| Caco-2 Permeability | 1.6841 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8805 | LD50, mol/kg |
| Fish Toxicity | 1.7664 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1099 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Methoxybenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dimethoxybenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Phenol ether - Anisole - Alkyl aryl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
From ClassyFire