NPs Basic Information

Name
Toluene
Molecular Formula C7H8
IUPAC Name*
toluene
SMILES
CC1=CC=CC=C1
InChI
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChIKey
YXFVVABEGXRONW-UHFFFAOYSA-N
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
CAS 108-88-3
PubChem CID 1140
ChEMBL ID CHEMBL9113
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Toluenes
          • Direct Parent: Toluenes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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

NPs Physi-Chem Properties

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

NPs ADMET Properties*

ADMET: Absorption

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

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.891 Plasma Protein Binding (PPB): 85.92%
Volume Distribution (VD): 3.032 Fu: 13.48%

ADMET: Metabolism

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

ADMET: Excretion

Clearance (CL): 10.443 Half-life (T1/2): 0.775

ADMET: Toxicity

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
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
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
*Note: the compound similarity was calculated by RDKIT.