NPs Basic Information

Name
Benzyl Alcohol
Molecular Formula C7H8O
IUPAC Name*
phenylmethanol
SMILES
C1=CC=C(C=C1)CO
InChI
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey
WVDDGKGOMKODPV-UHFFFAOYSA-N
Synonyms
benzyl alcohol; phenylmethanol; benzenemethanol; 100-51-6; phenylcarbinol; benzylalcohol; Benzoyl alcohol; Benzenecarbinol; Hydroxytoluene; Phenylmethyl alcohol; alpha-Toluenol; (Hydroxymethyl)benzene; Phenolcarbinol; Benzal alcohol; alpha-hydroxytoluene; benzylic alcohol; Alcool benzylique; Benzylicum; Methanol, phenyl-; Phenylcarbinolum; hydroxymethylbenzene; Phenyl-Methanol; BENZYL-ALCOHOL; 66072-40-0; Euxyl K 100; Bentalol; Ulesfia; .alpha.-Hydroxytoluene; Aromatic alcohol; Caswell No. 081F; FEMA No. 2137; .alpha.-Toluenol; Benzyl alcohol (natural); Alcool benzilico [DCIT]; Itch-X; alcoholum benzylicum; NCI-C06111; benzenmethanol; Benzylalkohol; Aromatic primary alcohol; Alcohol,benzyl; Alcool benzylique [INN-French]; Benzyl alkohol; Alcohol bencilico [INN-Spanish]; Methanol benzene; Alcoholum benzylicum [INN-Latin]; NSC 8044; BnOH; NSC-8044; MFCD00004599; Hydroxymethyl resin (100-200 mesh); TOLUENE,ALPHA-HYDROXY; LKG8494WBH; CHEBI:17987; INS NO.1519; INS-1519; Hydroxymethyl resin (200-400 mesh); NCGC00091865-01; Phenyl Methanol; DSSTox_CID_152; E-1519; DSSTox_RID_75404; DSSTox_GSID_20152; 185532-71-2; MBN; Alcool benzilico; Alcohol, Benzyl; Alcohol bencilico; phenylmethan-1-ol; CAS-100-51-6; HSDB 46; Ulesfia (TN); CCRIS 2081; Benzyl alcohol Natural; Benzyl alcohol [USAN:INN:JAN]; EINECS 202-859-9; UNII-LKG8494WBH; EPA Pesticide Chemical Code 009502; BRN 0878307; enzylalcohol; Benzalalcohol; Benzalcohol; Bentanol; Alcoolbenzylique; benzene-methanol; Benzyl Alcohole; a-Hydroxytoluene; a-Toluenol; AI3-01680; Benzyl alcohol [INN:JAN:NF]; Alcohol benzylicus; Sunmorl BK 20; Nat. Benzyl Alcohol; PhCH2OH; 201740-95-6; Bn-OH; Benzyl alcohol-13C6; SCHEMBL147; Benzyl alcohol, ACS grade; bmse000407; C6H5CH2OH; CHEMBL720; EC 202-859-9; WLN: Q1R; BENZYL ALCOHOL [II]; BENZYL ALCOHOL [MI]; PINAPUR™ 9 BA-R; Benzyl alcohol (JP15/NF); BENZYL ALCOHOL [FCC]; BENZYL ALCOHOL [INN]; BENZYL ALCOHOL [JAN]; 4-06-00-02222 (Beilstein Handbook Reference); BENZYL ALCOHOL [FHFI]; BENZYL ALCOHOL [HSDB]; BENZYL ALCOHOL [INCI]; BIDD:ER0248; ALCOHOL,BENZYL [VANDF]; BENZYL ALCOHOL [VANDF]; TB 13G; BENZYL ALCOHOL [MART.]; Benzyl alcohol, LR, >=99%; Benzyl alcohol (Benzenemethanol); BENZYL ALCOHOL [USP-RS]; BENZYL ALCOHOL [WHO-DD]; BENZYL ALCOHOL [WHO-IP]; DTXSID5020152; BDBM16418; NSC8044; Benzyl alcohol (JP17/NF/INN); Benzyl Alcohol Reagent ACS Grade; HMS3264B16; HMS3885F10; Pharmakon1600-01502555; ZINC895302; Benzyl alcohol, analytical standard; Benzyl alcohol, AR, >=99.5%; HY-B0892; Benzyl alcohol, anhydrous, 99.8%; Tox21_111172; Tox21_202447; Tox21_300044; BBL011938; BENZYL ALCOHOL [ORANGE BOOK]; MFCD03792087; NSC760098; s4600; STL163453; BENZYL ALCOHOL [EP MONOGRAPH]; Benzyl alcohol, >=99%, FCC, FG; AKOS000119907; Benzyl alcohol, natural, >=98%, FG; CCG-213843; DB06770; NSC-760098; NCGC00091865-02; NCGC00091865-03; NCGC00091865-04; NCGC00254154-01; NCGC00259996-01; ALCOHOL BENZYLICUS [WHO-IP LATIN]; Benzyl alcohol, ACS reagent, >=99.0%; Benzyl alcohol, ReagentPlus(R), >=99%; Benzyl alcohol, USP, 98.0-100.5%; B2378; Benzyl alcohol, tested according to Ph.Eur.; Benzylalcohol 100 microg/mL in Acetonitrile; E1519; FT-0622812; Benzyl alcohol, p.a., ACS reagent, 99.0%; Benzyl alcohol, SAJ first grade, >=98.5%; EN300-20016; A14564; Benzyl alcohol, SAJ special grade, >=99.0%; Benzyl alcohol, Vetec(TM) reagent grade, 98%; C00556; C03485; D00077; D70182; Q52353; AB01563201_01; A800221; SR-01000872610; J-000153; SR-01000872610-3; BENZALKONIUM CHLORIDE IMPURITY A [EP IMPURITY]; F0001-0019; Z104476418; 3762963D-6C2A-4BFF-AD94-3180E51BCA68; Benzyl alcohol, certified reference material, TraceCERT(R); Benzyl alcohol, European Pharmacopoeia (EP) Reference Standard; Benzyl alcohol, puriss. p.a., ACS reagent, >=99.0% (GC); Benzyl alcohol, United States Pharmacopeia (USP) Reference Standard; Benzyl alcohol, Pharmaceutical Secondary Standard; Certified Reference Material; Benzyl alcohol, puriss., meets analytical specification of Ph.??Eur., BP, NF, 99-100.5% (GC); StratoSpheres(TM) PL-HMS (Hydroxymethylstyrene) resin, 50-100 mesh, extent of labeling: 2.0 mmol loading, 1 % cross-linked
CAS 100-51-6
PubChem CID 244
ChEMBL ID CHEMBL720
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzyl alcohols
          • Direct Parent: Benzyl alcohols

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: 108.14 ALogp: 1.1
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 8 QED Weighted: 0.579

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.244 MDCK Permeability: 0.00003380
Pgp-inhibitor: 0 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.806
30% Bioavailability (F30%): 0.02

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.886 Plasma Protein Binding (PPB): 51.40%
Volume Distribution (VD): 3.398 Fu: 45.23%

ADMET: Metabolism

CYP1A2-inhibitor: 0.69 CYP1A2-substrate: 0.269
CYP2C19-inhibitor: 0.159 CYP2C19-substrate: 0.224
CYP2C9-inhibitor: 0.02 CYP2C9-substrate: 0.086
CYP2D6-inhibitor: 0.029 CYP2D6-substrate: 0.337
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.355

ADMET: Excretion

Clearance (CL): 9.037 Half-life (T1/2): 0.864

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.027
Drug-inuced Liver Injury (DILI): 0.197 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.031 Maximum Recommended Daily Dose: 0.01
Skin Sensitization: 0.479 Carcinogencity: 0.162
Eye Corrosion: 0.103 Eye Irritation: 0.994
Respiratory Toxicity: 0.031
*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
ENC000128 0.690 D05OIS 1.000
ENC000205 0.643 D05BMG 0.545
ENC000203 0.643 D0T3LF 0.545
ENC000054 0.594 D0P9AC 0.529
ENC001005 0.588 D0U0RZ 0.514
ENC000053 0.581 D0R1CR 0.514
ENC000217 0.581 D0P6UB 0.500
ENC005854 0.545 D0G1OZ 0.474
ENC000218 0.545 D0R0UJ 0.462
ENC000219 0.545 D0P2GK 0.450
*Note: the compound similarity was calculated by RDKIT.