1,3-Dimethoxybenzene

Details

• Internal ID: bcedb460-91db-449a-bd92-4d52286b1d97
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 1,3-dimethoxybenzene
• SMILES (Canonical): COC1=CC(=CC=C1)OC
• SMILES (Isomeric): COC1=CC(=CC=C1)OC
• InChI: InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3
• InChI Key: DPZNOMCNRMUKPS-UHFFFAOYSA-N
• Popularity: 400 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₂
• Molecular Weight: 138.16 g/mol
• Exact Mass: 138.068079557 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 151-10-0
• Benzene, 1,3-dimethoxy-
• Resorcinol dimethyl ether
• M-DIMETHOXYBENZENE
• 3-Methoxyanisole
• Benzene, m-dimethoxy-
• Dimethyl resorcinol
• Dimethylether resorcinolu
• FEMA No. 2385
• meta-dimethoxybenzene
• DTXSID2047060
• 2694Z07HQY
• NSC-8699
• DTXCID0027060
• RefChem:72695
• 205-783-4
• m-Methoxyanisole
• Dimethylresorcinol
• m-Dimethoxy benzene
• m-dimethoxy-benzene
• 1,3-DIMETHOXY BENZENE
• 1,3-Dimethoxy-benzene
• MFCD00008384
• Methoxyanisole, m-
• Dimethylether resorcinolu [Czech]
• NSC 8699
• EINECS 205-783-4
• UNII-2694Z07HQY
• AI3-00845
• 3-DiMethoxybenzene
• 1,3 dimethoxybenzene
• Benzene,3-dimethoxy-
• resorcinol dimethylether
• meta-dimethyl hydroquinone
• SCHEMBL9350
• SCHEMBL57641
• SCHEMBL63193
• SCHEMBL77754
• SCHEMBL536162
• orb1819223
• SCHEMBL3708468
• SCHEMBL6723203
• CHEMBL2252486
• SCHEMBL10635272
• SCHEMBL10645984
• SCHEMBL13322163
• CHEBI:89853
• 1,3-Dimethoxybenzene, >=98%
• M-DIMETHOXYBENZENE [FHFI]
• NSC8699
• STR00616
• 3-METHOXYPHENYL METHYL ETHER
• Tox21_302348
• SBB060066
• 1,3-Dimethoxybenzene, >=98%, FG
• AKOS000120162
• CS-W018510
• EBC-627277
• FD02251
• NCGC00256016-01
• 1,3-Dimethoxybenzene, analytical standard
• CAS-151-10-0
• HY-34487
• DB-013763
• 1,3-DIMETHOXYBENZEN-2,4,5,6-D4
• D0628
• NS00013171
• ST51046313
• EN300-16149
• T66911
• F216356
• 1,3-Dimethoxybenzene(Discontinued,See C4X-221731)
• Q27162036
• F0001-0538
• InChI=1/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8700	87.00%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Mitochondria	0.8059	80.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9703	97.03%
OATP1B3 inhibitior	+	0.9852	98.52%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9024	90.24%
P-glycoprotein inhibitior	-	0.9865	98.65%
P-glycoprotein substrate	-	0.9644	96.44%
CYP3A4 substrate	-	0.7303	73.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4320	43.20%
CYP3A4 inhibition	-	0.9116	91.16%
CYP2C9 inhibition	-	0.9818	98.18%
CYP2C19 inhibition	-	0.7433	74.33%
CYP2D6 inhibition	-	0.9531	95.31%
CYP1A2 inhibition	+	0.7427	74.27%
CYP2C8 inhibition	-	0.9209	92.09%
CYP inhibitory promiscuity	-	0.7324	73.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5644	56.44%
Carcinogenicity (trinary)	Non-required	0.5752	57.52%
Eye corrosion	+	0.9306	93.06%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.7634	76.34%
Skin corrosion	-	0.8971	89.71%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6656	66.56%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5065	50.65%
skin sensitisation	+	0.7220	72.20%
Respiratory toxicity	-	0.9778	97.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	-	0.5528	55.28%
Acute Oral Toxicity (c)	III	0.8248	82.48%
Estrogen receptor binding	-	0.9296	92.96%
Androgen receptor binding	-	0.8380	83.80%
Thyroid receptor binding	-	0.8456	84.56%
Glucocorticoid receptor binding	-	0.8882	88.82%
Aromatase binding	-	0.8299	82.99%
PPAR gamma	-	0.8809	88.09%
Honey bee toxicity	-	0.9623	96.23%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	+	0.8400	84.00%
Fish aquatic toxicity	-	0.4799	47.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.54%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.06%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.52%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	87.38%	93.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.11%	91.11%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	86.80%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.62%	98.95%
CHEMBL2535	P11166	Glucose transporter	85.20%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	82.97%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.65%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.66%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9025
• LOTUS: LTS0252176
• wikiData: Q27162036