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Name |
Toluene
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Molecular Formula | C7H8 | |
IUPAC Name* |
toluene
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SMILES |
CC1=CC=CC=C1
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InChI |
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
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InChIKey |
YXFVVABEGXRONW-UHFFFAOYSA-N
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Synonyms |
toluene; methylbenzene; toluol; 108-88-3; Phenylmethane; Benzene, methyl-; methacide; methylbenzol; antisal 1a; Toluen; tolu-sol; monomethyl benzene; Methane, phenyl-; Tolueen; Toluolo; phenyl methane; 1-Methylbenzene; methyl-Benzene; p-toluene; RCRA waste number U220; NCI-C07272; 4-methylbenzene; Benzene, methyl; CP 25; NSC 406333; UN 1294; PHME; NSC-406333; CHEMBL9113; 3FPU23BG52; CHEBI:17578; Toluene, anhydrous; MFCD00008512; NCGC00090939-02; DSSTox_CID_1360; Tolueen [Dutch]; Toluen [Czech]; Toluene, analytical standard; DSSTox_RID_76107; DSSTox_GSID_21360; Tolueno [Spanish]; Toluolo [Italian]; Caswell No. 859; Tolueno; methyl benzene; para-toluene; Toluene, ACS reagent, >=99.5%; Toluene 1000 microg/mL in Methanol; CAS-108-88-3; CCRIS 2366; HSDB 131; EINECS 203-625-9; UN1294; RCRA waste no. U220; EPA Pesticide Chemical Code 080601; UNII-3FPU23BG52; Dracyl; phenyl-methane; toluene solvent; 2-methylbenzene; toluene-; AI3-02261; MePh; Titration Solvent; 2-methyl benzene; 4-methyl-benzene; Benzylidyne radical; Toluene ACS Grade; Toluene HPLC grade; Methylbenzene, 9CI; Toluene (Technical); Toluene, for HPLC; PhCH3; Toluene, ACS reagent; Toluene, HPLC Grade; 4i7k; TOLUENE [HSDB]; TOLUENE [IARC]; TOLUENE [INCI]; Toluene, 99.5%; TOLUENE [MI]; TOLUENE [MART.]; OTOLINE (9CI); TOLUENE [USP-RS]; Toluene Reagent Grade ACS; EC 203-625-9; Toluene, Environmental Grade; Toluene, Semiconductor Grade; Toluene, LR, >=99%; C6H5CH3; TOLUENE [GREEN BOOK]; WLN: 1R; BIDD:ER0288; Toluene, anhydrous, 99.8%; Toluene, ASTM, 99.5%; Toluene, p.a., 99.5%; GTPL5481; DTXSID7021360; Toluene, AR, >=99.5%; Toluene, for HPLC, 99.9%; Toluene, LR, rectified, 99%; DTXSID00184990; Toluene, HPLC grade, 99.8%; Toluene, Spectrophotometric Grade; Toluene 10 microg/mL in Methanol; Toluene, LR, sulfur free, 99%; ZINC967534; Toluene, AR, rectified, 99.5%; Toluene, technical grade, 95.0%; BCP16202; Toluene, for HPLC, >=99.8%; Toluene, for HPLC, >=99.9%; Toluene, histology grade, practical; Toluene, PRA grade, >=99.8%; Toluene 100 microg/mL in Methanol; Tox21_111042; Tox21_201224; BDBM50008558; NSC406333; Toluene, purification grade, 99.8%; AKOS015840411; ZINC100116646; DB11558; Toluene, anhydrous, (water < 50ppm); Toluene, puriss., >=99.5% (GC); Toluene, SAJ first grade, >=99.0%; NCGC00090939-01; NCGC00090939-03; NCGC00258776-01; Toluene [UN1294] [Flammable liquid]; Toluene, JIS special grade, >=99.5%; Toluene, Laboratory Reagent, >=99.3%; 50643-04-4; RAMIPRIL IMPURITY G [EP IMPURITY]; Toluene, for HPLC, >=99.7% (GC); Toluene, UV HPLC spectroscopic, 99.5%; Toluene, anhydrous, ZerO2(TM), 99.8%; FT-0688208; T0260; Toluene, suitable for determination of dioxins; C01455; Q15779; Toluene, suitable for scintillation, >=99.7%; Toluene liquid density, NIST(R) SRM(R) 211d; A801937; SR-01000944565; Toluene, ACS spectrophotometric grade, >=99.5%; SR-01000944565-1; Toluene, p.a., ACS reagent, reag. ISO, 99.5%; Toluene, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%; Toluene, absolute, over molecular sieve (H2O <=0.005%), >=99.7% (GC); Toluene, Pharmaceutical Secondary Standard; Certified Reference Material; Residual Solvent - Toluene, Pharmaceutical Secondary Standard; Certified Reference Material; Toluene, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.7% (GC); 25013-04-1
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CAS | 108-88-3 | |
PubChem CID | 1140 | |
ChEMBL ID | CHEMBL9113 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 92.14 | ALogp: | 2.7 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 7 | QED Weighted: | 0.461 |
Caco-2 Permeability: | -4.132 | MDCK Permeability: | 0.00002970 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.013 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.872 |
30% Bioavailability (F30%): | 0.012 |
Blood-Brain-Barrier Penetration (BBB): | 0.891 | Plasma Protein Binding (PPB): | 85.92% |
Volume Distribution (VD): | 3.032 | Fu: | 13.48% |
CYP1A2-inhibitor: | 0.928 | CYP1A2-substrate: | 0.888 |
CYP2C19-inhibitor: | 0.67 | CYP2C19-substrate: | 0.811 |
CYP2C9-inhibitor: | 0.099 | CYP2C9-substrate: | 0.323 |
CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.466 |
CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.405 |
Clearance (CL): | 10.443 | Half-life (T1/2): | 0.775 |
hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.062 |
Drug-inuced Liver Injury (DILI): | 0.084 | AMES Toxicity: | 0.023 |
Rat Oral Acute Toxicity: | 0.055 | Maximum Recommended Daily Dose: | 0.032 |
Skin Sensitization: | 0.529 | Carcinogencity: | 0.525 |
Eye Corrosion: | 0.985 | Eye Irritation: | 0.996 |
Respiratory Toxicity: | 0.166 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000052 | ![]() |
0.538 | D05OIS | ![]() |
0.483 | ||
ENC000207 | ![]() |
0.536 | D0T3LF | ![]() |
0.455 | ||
ENC000203 | ![]() |
0.536 | D05BMG | ![]() |
0.455 | ||
ENC000192 | ![]() |
0.500 | D0X9RY | ![]() |
0.452 | ||
ENC000191 | ![]() |
0.500 | D0U0RZ | ![]() |
0.429 | ||
ENC000217 | ![]() |
0.484 | D0P6UB | ![]() |
0.417 | ||
ENC000012 | ![]() |
0.483 | D0H0HJ | ![]() |
0.412 | ||
ENC000204 | ![]() |
0.483 | D0P9AC | ![]() |
0.400 | ||
ENC000014 | ![]() |
0.483 | D02WCI | ![]() |
0.395 | ||
ENC000206 | ![]() |
0.483 | D0G1OZ | ![]() |
0.395 |