NPs Basic Information

Name
Phenol
Molecular Formula C6H6O
IUPAC Name*
phenol
SMILES
C1=CC=C(C=C1)O
InChI
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKey
ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Synonyms
phenol; 108-95-2; carbolic acid; Hydroxybenzene; Phenic acid; Oxybenzene; Phenylic acid; Phenylic alcohol; Benzenol; Monophenol; Phenyl hydrate; Phenyl hydroxide; PhOH; Monohydroxybenzene; Phenyl alcohol; Paoscle; Phenole; Izal; Phenol alcohol; Phenol, liquefied; Acide carbolique; Phenosmolin; Fenolo; Benzene, hydroxy-; Carbolsaure; Fenosmolin; Fenosmoline; Fenol; Liquid phenol; Liquefied phenol; Phenol, pure; Fenolo [Italian]; Phenole [German]; Rcra waste number U188; Campho-Phenique Gel; Phenol [JAN]; Phenic; Carbolsaure [German]; Campho-Phenique Liquid; NCI-C50124; Liquified Phenol; Phenol, molten; Baker's P & S liquid & Ointment; Carbolicum acidum; Fenol [Dutch, Polish]; Baker's P and S Liquid and Ointment; Monohydroxy benzene; Phenol, sulfurated; UN 2312 (molten); Acide carbolique [French]; UN 1671 (solid); NSC 36808; Campho-Phenique Cold Sore Gel; Anbesol; Phenic alcohol; Synthetic phenol; 2-allphenol; Phenol, dimer; RCRA waste no. U188; Phenol, liquified; MFCD00002143; UN1671; UN2312; UN2821; AI3-01814; NSC-36808; CHEMBL14060; 339NCG44TV; DTXSID5021124; CHEBI:15882; ENT-1814; 27073-41-2; Phenol, solid [UN1671] [Poison]; Phenol, molten [UN2312] [Poison]; NCGC00091454-04; DSSTox_CID_1124; Phenol, >=99.0%; DSSTox_RID_75955; DSSTox_GSID_21124; 17442-59-0; 61788-41-8; Caswell No. 649; phenylalcohol; hydroxy benzene; Phenol 100 microg/mL in Methanol; Phenol, liquid; Phenol, solid; Baker's p and s; CAS-108-95-2; CCRIS 504; FEMA No. 3223; HSDB 113; (14C)Phenol; Phenol [USP:JAN]; PHENOL (2,3,4,5,6-D5); EINECS 203-632-7; EPA Pesticide Chemical Code 064001; arenols; UNII-339NCG44TV; Benzophenol; Carbolsaeure; Karbolsaeure; acide phenique; Hydroxy-benzene; Phenol liquid; Phenol molten; Phenol synthetic; Phenol,liquified; Pandy's reagent; Cepastat lozenges; Phenol, labeled with carbon-14; Phenol (liquid); 2-phenyl alcohol; Phenol, synthetic; Phenol, ultrapure; Phenol ACS grade; EINECS 262-972-4; Paoscle (TN); Carbolic acid liquid; Phenol (TN); Phenol,(S); Phenol, ACS reagent; Carbolic acid, liquid; 1ai7; 1li2; 4i7l; Liquefied phenol (TN); PHENOL [VANDF]; PHENOL [FHFI]; PHENOL [HSDB]; PHENOL [IARC]; PHENOL [INCI]; Phenol (JP17/USP); PHENOL [USP-RS]; PHENOL [WHO-DD]; Phenol, detached crystals; PHENOL [II]; PHENOL [MI]; Phenol, >=99%; PHENOL [MART.]; WLN: QR; Liquefied phenol (JP17); bmse000290; bmse010026; C6H5OH; Fenol(DUTCH, POLISH); EC 203-632-7; PHENOL, 80% in ethanol; Phenol, LR, >=99%; 63496-48-0; 65996-83-0; MLS001065591; Phenol, for molecular biology; BIDD:ER0293; PHENOL [EP MONOGRAPH]; Phenol for disinfection (TN); Phenol, natural, 97%, FG; PHENOL [USP MONOGRAPH]; Cuticura pain relieving ointment; CARBOLICUM ACIDUM [HPUS]; Phenol, AR, >=99.5%; PHENOL,LIQUIFIED [VANDF]; BDBM26187; CHEBI:33853; Phenol for disinfection (JP17); 3f39; Phenol 10 microg/mL in Methanol; NSC36808; ZINC5133329; Phenol, Glass Distilled Under Argon; Tox21_113463; Tox21_201639; Tox21_300042; Phenol 5000 microg/mL in Methanol; phenol;phenol [jan];phenol, pure;phenol phenol [jan] phenol, pure; STL194294; AKOS000119025; Tox21_113463_1; DB03255; NA 2821; Phenol, BioXtra, >=99.5% (GC); Phenol, SAJ first grade, >=98.0%; UN 1671; UN 2312; UN 2821; NCGC00091454-01; NCGC00091454-02; NCGC00091454-03; NCGC00091454-05; NCGC00091454-06; NCGC00091454-07; NCGC00254019-01; NCGC00259188-01; Phenol, JIS special grade, >=99.0%; 73607-76-8; AM802906; BP-30160; METHYL SALICYLATE IMPURITY B [EP]; SMR000568492; Phenol 1000 microg/mL in Dichloromethane; Phenol, PESTANAL(R), analytical standard; Liquified Phenol (contains 7-10 % water); METACRESOL IMPURITY A [EP IMPURITY]; FT-0645154; FT-0673707; FT-0693833; P1610; P2771; EN300-19432; C00146; D00033; Phenol, unstabilized, ReagentPlus(R), >=99%; SALICYLIC ACID IMPURITY C [EP IMPURITY]; HEXYLRESORCINOL IMPURITY A [EP IMPURITY]; Phenol, p.a., ACS reagent, 99.5-100.5%; Q130336; J-610001; Phenol, for molecular biology, ~90% (T), liquid; F1908-0106; Phenol, unstabilized, purified by redistillation, >=99%; Z104473830; Phenol, BioUltra, for molecular biology, >=99.5% (GC); Phenol, United States Pharmacopeia (USP) Reference Standard; Liquified Phenol, meets USP testing specifications, >=89.0%; Phenol, BioUltra, for molecular biology, TE-saturated, ~73% (T); Phenol, puriss. p.a., ACS reagent, reag. Ph. Eur., 99.0-100.5%; Phenol, contains hypophosphorous as stabilizer, loose crystals, ACS reagent, >=99.0%; Phenol, puriss., meets analytical specification of Ph. Eur., BP, USP, 99.5-100.5% (GC); Phenol, puriss., meets analytical specification of Ph. Eur., BP, USP, >=99.5% (GC), crystalline (detached)
CAS 108-95-2
PubChem CID 996
ChEMBL ID CHEMBL14060
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: 1-hydroxy-4-unsubstituted
          • Direct Parent: 1-hydroxy-4-unsubstituted

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: 94.11 ALogp: 1.5
HBD: 1 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 7 QED Weighted: 0.52

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.248 MDCK Permeability: 0.00002730
Pgp-inhibitor: 0 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.876
30% Bioavailability (F30%): 0.305

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.131 Plasma Protein Binding (PPB): 51.55%
Volume Distribution (VD): 2.509 Fu: 30.82%

ADMET: Metabolism

CYP1A2-inhibitor: 0.787 CYP1A2-substrate: 0.308
CYP2C19-inhibitor: 0.191 CYP2C19-substrate: 0.516
CYP2C9-inhibitor: 0.032 CYP2C9-substrate: 0.418
CYP2D6-inhibitor: 0.091 CYP2D6-substrate: 0.508
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.232

ADMET: Excretion

Clearance (CL): 14.317 Half-life (T1/2): 0.905

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.043
Drug-inuced Liver Injury (DILI): 0.051 AMES Toxicity: 0.056
Rat Oral Acute Toxicity: 0.852 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.801 Carcinogencity: 0.468
Eye Corrosion: 0.986 Eye Irritation: 0.995
Respiratory Toxicity: 0.527
*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
ENC000064 0.538 D05OIS 0.536
ENC000014 0.536 D0X9RY 0.452
ENC000013 0.500 D01ZJK 0.417
ENC000128 0.484 D05BMG 0.412
ENC000207 0.483 D0H0HJ 0.412
ENC000206 0.483 D0T3LF 0.412
ENC000203 0.483 D0P9AC 0.400
ENC000012 0.483 D00HHS 0.395
ENC000204 0.483 D0R1CR 0.395
ENC000205 0.483 D0LG8E 0.395
*Note: the compound similarity was calculated by RDKIT.