1,2-DIMETHOXYBENZENE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 1,2-DIMETHOXYBENZENE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 91-16-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7043 |
| IUPAC Name | 1,2-dimethoxybenzene |
| InChI | InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3 |
| InChI Key | ABDKAPXRBAPSQN-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=CC=C1OC |
| Molecular Formula | C8H10O2 |
| Wikipedia | veratrole |
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 | 81.3 |
| 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 i I g N J i K E M R q A M C I k w B E K q A e A Q A A A A A A A A A A A Q A A A A A A A A A C 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+ | 0.9970 |
| Caco-2 Permeability | Caco2+ | 0.9183 |
| P-glycoprotein Substrate | Non-substrate | 0.7428 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8020 |
| Non-inhibitor | 0.9353 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8621 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8594 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8166 |
| CYP450 2D6 Substrate | Non-substrate | 0.6614 |
| CYP450 3A4 Substrate | Non-substrate | 0.5770 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6298 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9678 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9436 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6180 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9505 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6209 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9246 |
| Non-inhibitor | 0.9127 | |
| AMES Toxicity | Non AMES toxic | 0.9020 |
| Carcinogens | Non-carcinogens | 0.8284 |
| Fish Toxicity | High FHMT | 0.5257 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5000 |
| Honey Bee Toxicity | High HBT | 0.8272 |
| Biodegradation | Ready biodegradable | 0.7332 |
| Acute Oral Toxicity | III | 0.8819 |
| Carcinogenicity (Three-class) | Warning | 0.5496 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2437 | LogS |
| Caco-2 Permeability | 1.7397 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1596 | LD50, mol/kg |
| Fish Toxicity | 1.8132 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4796 | 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 | O-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