2-Methylresorcinol

Details

• Internal ID: ecc4689b-f4bb-4179-89d6-24ee30e50af0
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 2-methylbenzene-1,3-diol
• SMILES (Canonical): CC1=C(C=CC=C1O)O
• SMILES (Isomeric): CC1=C(C=CC=C1O)O
• InChI: InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3
• InChI Key: ZTMADXFOCUXMJE-UHFFFAOYSA-N
• Popularity: 1,020 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₈O₂
• Molecular Weight: 124.14 g/mol
• Exact Mass: 124.052429494 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 2-methylbenzene-1,3-diol
• 608-25-3
• 2,6-Dihydroxytoluene
• 1,3-Benzenediol, 2-methyl-
• 2-Methyl-1,3-benzenediol
• 2-Methyl-1,3-dihydroxybenzene
• DTXSID0025571
• ORISTAR MR
• RODOL MRS
• NSC-66524
• 32W7044A3T
• DTXCID005571
• RefChem:88387
• 210-155-8
• 2-Methylresorcin
• Resorcinol, 2-methyl-
• Toluene-2,6-diol
• MFCD00002271
• 1,3-DIHYDROXY-2-METHYLBENZENE
• 2-methyl-benzene-1,3-diol
• CHEMBL2332773
• 1,3-Benzenediol, methyl-
• 2-METHYL RESORCINOL
• EINECS 210-155-8
• NSC 66524
• BRN 2042177
• AI3-61050
• methyl resorcinol
• UNII-32W7044A3T
• 2-Methyl-resorcinol
• 2,6-Dihydroxy-toluene
• 3-hydroxy-2-methylphenol
• 2-Methylresorcinol, 98%
• EC 210-155-8
• SCHEMBL33721
• 2-Methylresorcinol, technical
• 4-06-00-05877 (Beilstein Handbook Reference)
• 2-Methyl-1,3-benzenediol #
• orb3023452
• SCHEMBL3452328
• SCHEMBL4178557
• SCHEMBL4649942
• SCHEMBL7232496
• NSC66524
• STR04303
• Tox21_301973
• BDBM50187503
• SBB056752
• STL183298
• AKOS000121503
• METHYL-1,3-BENZENEDIOL, 2-
• CS-W013532
• EBC-152076
• EG-0038
• FM00029
• NCGC00255355-01
• AC-11239
• CAS-608-25-3
• 2-Methylresorcinol, technical grade, 90%
• DB-053715
• DB-217501
• M0425
• M1109
• NS00001899
• ST50981585
• 2-Methylresorcinol, technical, >=90% (GC)
• EN300-16605
• D70597
• 2-Methyl-1,3-benzenediol; 2,6-Dihydroxytoluene
• F208710
• Q9549707
• Z56347205
• F0001-1592
• InChI=1/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.9080	90.80%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8138	81.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9553	95.53%
OATP1B3 inhibitior	+	0.9784	97.84%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9465	94.65%
P-glycoprotein inhibitior	-	0.9868	98.68%
P-glycoprotein substrate	-	0.9846	98.46%
CYP3A4 substrate	-	0.7633	76.33%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.6905	69.05%
CYP3A4 inhibition	-	0.7556	75.56%
CYP2C9 inhibition	-	0.5994	59.94%
CYP2C19 inhibition	-	0.6593	65.93%
CYP2D6 inhibition	-	0.9461	94.61%
CYP1A2 inhibition	+	0.6139	61.39%
CYP2C8 inhibition	-	0.9363	93.63%
CYP inhibitory promiscuity	+	0.5162	51.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6822	68.22%
Carcinogenicity (trinary)	Non-required	0.7274	72.74%
Eye corrosion	+	0.9719	97.19%
Eye irritation	+	0.9935	99.35%
Skin irritation	+	0.8974	89.74%
Skin corrosion	+	0.9832	98.32%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8233	82.33%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	+	0.9831	98.31%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.5761	57.61%
Acute Oral Toxicity (c)	II	0.7873	78.73%
Estrogen receptor binding	-	0.7971	79.71%
Androgen receptor binding	-	0.7613	76.13%
Thyroid receptor binding	-	0.7289	72.89%
Glucocorticoid receptor binding	-	0.8200	82.00%
Aromatase binding	-	0.9018	90.18%
PPAR gamma	-	0.7727	77.27%
Honey bee toxicity	-	0.9946	99.46%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.7397	73.97%

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	90.75%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.14%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	86.63%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	84.17%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.91%	93.65%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.08%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11843
• LOTUS: LTS0008284
• wikiData: Q9549707