2-Methylbenzoic acid

Details

• Internal ID: beaa17e7-d307-4386-b19c-30208b27525f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: 2-methylbenzoic acid
• InChI: InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
• InChI Key: ZWLPBLYKEWSWPD-UHFFFAOYSA-N
• Popularity: 478 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₈O₂
• Molecular Weight: 136.15 g/mol
• Exact Mass: 136.052429494 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 2-Methylbenzoic acid
• 118-90-1
• o-Toluylic acid
• Toluic acid
• o-Methylbenzoic acid
• 2-Toluic acid
• Orthotoluic acid
• Benzoic acid, 2-methyl-
• 2-Methyl-Benzoic Acid
• Benzoic acid, methyl-
• o-Toluate
• ortho-toluic acid
• o-Methylbenzoate
• 2-Benzoate
• NSC 2193
• EINECS 204-284-9
• UNII-9NR3033Y0U
• BRN 1072103
• o-ToluicAcid-13C2
• CHEBI:36632
• 2-Methyl benzoic acid
• AI3-15625
• 9NR3033Y0U
• NSC-2193
• TOLUIC ACID, O-
• DTXSID6026161
• MFCD00002477
• 25567-10-6
• 2-Methylbenzoicacid
• orthotoluate
• O-Toluylate
• methylbenzoic acid
• 2-Benzoic acid
• 2-methyl benzoate
• 2-methyl-benzoate
• 3SK
• o-Toluic acid, 99%
• Ortho methyl benzoic acid
• bmse000557
• SCHEMBL4152
• WLN: QVR B1
• O-TOLUIC ACID [MI]
• MLS002152917
• BENZOIC ACID,2-METHYL
• CHEMBL114957
• DTXCID006161
• SCHEMBL10444025
• UNII-I889W3548N
• NSC2193
• HMS3039K11
• EINECS 247-107-0
• Tox21_200086
• s6217
• AKOS000119477
• AC-5963
• CS-W020111
• I889W3548N
• NCGC00090891-01
• NCGC00090891-02
• NCGC00257640-01
• AS-10809
• CAS-118-90-1
• HY-41494
• SMR001224517
• SY008811
• o-Toluic acid, puriss., >=99.5% (T)
• FT-0649690
• FT-0773535
• T0292
• EN300-21374
• C07215
• D77873
• AB-131/40195545
• J-003905
• Q3291707
• F2191-0132
• Z104495626
• InChI=1/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.9659	96.59%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Mitochondria	0.8310	83.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9742	97.42%
OATP1B3 inhibitior	+	0.9738	97.38%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9084	90.84%
P-glycoprotein inhibitior	-	0.9880	98.80%
P-glycoprotein substrate	-	0.9915	99.15%
CYP3A4 substrate	-	0.8411	84.11%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.9199	91.99%
CYP3A4 inhibition	-	0.9807	98.07%
CYP2C9 inhibition	-	0.9621	96.21%
CYP2C19 inhibition	-	0.9853	98.53%
CYP2D6 inhibition	-	0.9621	96.21%
CYP1A2 inhibition	-	0.8549	85.49%
CYP2C8 inhibition	-	0.9075	90.75%
CYP inhibitory promiscuity	-	0.9729	97.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5066	50.66%
Carcinogenicity (trinary)	Non-required	0.7783	77.83%
Eye corrosion	+	0.8870	88.70%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.9679	96.79%
Skin corrosion	+	0.8160	81.60%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8837	88.37%
Micronuclear	-	0.7718	77.18%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	+	0.7235	72.35%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6798	67.98%
Estrogen receptor binding	-	0.9760	97.60%
Androgen receptor binding	-	0.9104	91.04%
Thyroid receptor binding	-	0.8515	85.15%
Glucocorticoid receptor binding	-	0.9453	94.53%
Aromatase binding	-	0.8999	89.99%
PPAR gamma	-	0.8096	80.96%
Honey bee toxicity	-	0.9924	99.24%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	+	0.9279	92.79%

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	92.95%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.75%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.34%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.27%	93.00%
CHEMBL5847	P52895	Aldo-keto reductase family 1 member C2	82.90%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.70%	86.33%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	82.44%	87.67%
CHEMBL3401	O75469	Pregnane X receptor	82.34%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.37%	81.11%
CHEMBL5028	O14672	ADAM10	80.54%	97.50%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 8373
• LOTUS: LTS0218237
• wikiData: Q3291707