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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.