1,2,3-Trimethoxybenzene

Chemical name	1,2,3-Trimethoxybenzene
CAS number	634-36-6
Flavouring type	substances
FL No.	04.084
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	12462
IUPAC Name	1,2,3-trimethoxybenzene
InChI	InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3
InChI Key	CRUILBNAQILVHZ-UHFFFAOYSA-N
Canonical SMILES	COC1=C(C(=CC=C1)OC)OC
Molecular Formula	C9H12O3
Wikipedia	1,2,3-trimethoxybenzene

From Pubchem

Property Name	Property Value
Molecular Weight	168.192
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Complexity	115.0
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 y K E M R q A M C I l w B U K q A e A Y A w A A A A A C A A A Q A A A A A A Q A A C A A A A A A A A A A A = =
Topological Polar Surface Area	27.7
Monoisotopic Mass	168.079
Exact Mass	168.079
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9236
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8858
P-glycoprotein Substrate	Non-substrate	0.7147
P-glycoprotein Inhibitor	Non-inhibitor	0.6385
P-glycoprotein Inhibitor	Non-inhibitor	0.8879
Renal Organic Cation Transporter	Non-inhibitor	0.8891
Distribution
Subcellular localization	Mitochondria	0.8420
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8234
CYP450 2D6 Substrate	Non-substrate	0.6938
CYP450 3A4 Substrate	Non-substrate	0.5735
CYP450 1A2 Inhibitor	Inhibitor	0.6001
CYP450 2C9 Inhibitor	Non-inhibitor	0.9892
CYP450 2D6 Inhibitor	Non-inhibitor	0.9654
CYP450 2C19 Inhibitor	Non-inhibitor	0.7868
CYP450 3A4 Inhibitor	Non-inhibitor	0.9251
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6083
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9412
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9471
AMES Toxicity	Non AMES toxic	0.8477
Carcinogens	Non-carcinogens	0.7852
Fish Toxicity	High FHMT	0.6166
Tetrahymena Pyriformis Toxicity	High TPT	0.5818
Honey Bee Toxicity	High HBT	0.8522
Biodegradation	Not ready biodegradable	0.5822
Acute Oral Toxicity	III	0.7868
Carcinogenicity (Three-class)	Warning	0.4765

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5744	LogS
Caco-2 Permeability	1.6082	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0944	LD50, mol/kg
Fish Toxicity	1.8406	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2071	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol ethers
Subclass	Anisoles
Intermediate Tree Nodes	Not available
Direct Parent	Anisoles
Alternative Parents	Alkyl aryl ethers Hydrocarbon derivatives Methoxybenzenes Phenoxy compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen 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.