p-Tolunitrile

Details

• Internal ID: 226f6a07-ad61-4309-a15e-0d02413ce10c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzonitriles
• IUPAC Name: 4-methylbenzonitrile
• InChI: InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
• InChI Key: VCZNNAKNUVJVGX-UHFFFAOYSA-N
• Popularity: 379 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₇N
• Molecular Weight: 117.15 g/mol
• Exact Mass: 117.057849228 g/mol
• Topological Polar Surface Area (TPSA): 23.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 4-METHYLBENZONITRILE
• 104-85-8
• 4-Cyanotoluene
• Benzonitrile, 4-methyl-
• 4-Tolunitrile
• p-Methylbenzonitrile
• p-Cyanotoluene
• p-Toluonitrile
• p-Tolylnitrile
• p-Tolunitril
• p-Toluenenitrile
• p-Toluic nitrile
• 4-methylbenzenecarbonitrile
• 1-Methyl-4-cyanobenzene
• 4-Methylcyanobenzene
• 4-Toluenkarbonitril
• Nitril kyseliny p-toluylove
• 4-methyl-benzonitrile
• NSC 70985
• 1-Cyano-4-methylbenzene
• P-TOLUNITRILE-D7
• MFCD00001827
• CHEMBL1386404
• DTXSID6026169
• H20555V8NO
• NSC-70985
• 1219804-01-9
• p-Tolunitril [Czech]
• Nitril kyseliny p-toluylove [Czech]
• 4-Toluenkarbonitril [Czech]
• CCRIS 4737
• EINECS 203-244-8
• UNII-H20555V8NO
• AI3-14826
• para-toluonitrile
• p-Tolunitrile, 98%
• PARA TOLUNITRILE
• TOLUNITRILE, P-
• CYANOTOLUENE, P-
• EC 203-244-8
• P-TOLUNITRILE [MI]
• WLN: NCR D1
• SCHEMBL46818
• DTXCID206169
• SCHEMBL10729751
• HMS1766A03
• NSC70985
• STR00267
• Tox21_200947
• BDBM50037786
• AKOS000120771
• AC-7209
• NCGC00091204-01
• NCGC00091204-02
• NCGC00258500-01
• CAS-104-85-8
• p-Tolunitrile, purum, >=98.0% (GC)
• TS-03564
• AM20050255
• FT-0658815
• T0307
• EN300-17589
• Q-200493
• Q27279529
• Z56965882
• F0001-0091
• InChI=1/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.9410	94.10%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.9571	95.71%
Subcellular localzation	Lysosomes	0.5519	55.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9616	96.16%
OATP1B3 inhibitior	+	0.9700	97.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8008	80.08%
P-glycoprotein inhibitior	-	0.9773	97.73%
P-glycoprotein substrate	-	0.9841	98.41%
CYP3A4 substrate	-	0.7314	73.14%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.7246	72.46%
CYP3A4 inhibition	-	0.8996	89.96%
CYP2C9 inhibition	-	0.9038	90.38%
CYP2C19 inhibition	-	0.9219	92.19%
CYP2D6 inhibition	-	0.9400	94.00%
CYP1A2 inhibition	-	0.5842	58.42%
CYP2C8 inhibition	-	0.9847	98.47%
CYP inhibitory promiscuity	-	0.7584	75.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5281	52.81%
Carcinogenicity (trinary)	Non-required	0.6325	63.25%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9961	99.61%
Skin irritation	+	0.9003	90.03%
Skin corrosion	-	0.6066	60.66%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6597	65.97%
Micronuclear	-	0.7268	72.68%
Hepatotoxicity	+	0.9500	95.00%
skin sensitisation	+	0.9460	94.60%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5870	58.70%
Acute Oral Toxicity (c)	III	0.8563	85.63%
Estrogen receptor binding	-	0.8918	89.18%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	-	0.7971	79.71%
Glucocorticoid receptor binding	-	0.9174	91.74%
Aromatase binding	-	0.8548	85.48%
PPAR gamma	-	0.8127	81.27%
Honey bee toxicity	-	0.9355	93.55%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.7394	73.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	95.24%	93.65%
CHEMBL2039	P27338	Monoamine oxidase B	92.66%	92.51%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.12%	94.80%
CHEMBL1871	P10275	Androgen Receptor	91.16%	96.43%
CHEMBL2487	P05067	Beta amyloid A4 protein	89.91%	96.74%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	89.72%	96.42%
CHEMBL3401	O75469	Pregnane X receptor	83.70%	94.73%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.35%	96.12%
CHEMBL2169736	O95551	Tyrosyl-DNA phosphodiesterase 2	83.18%	98.46%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.95%	96.00%
CHEMBL2581	P07339	Cathepsin D	80.79%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.04%	94.62%

Plants that contains it

• Cleome chrysantha

Cross-Links

• PubChem: 7724
• LOTUS: LTS0229766
• wikiData: Q105117237