NPs Basic Information

Name
Benzophenone
Molecular Formula C13H10O
IUPAC Name*
diphenylmethanone
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChIKey
RWCCWEUUXYIKHB-UHFFFAOYSA-N
Synonyms
BENZOPHENONE; 119-61-9; diphenylmethanone; Diphenyl ketone; Benzoylbenzene; Methanone, diphenyl-; Phenyl ketone; Ketone, diphenyl; alpha-Oxoditane; Benzene, benzoyl-; alpha-Oxodiphenylmethane; Diphenylketone; diphenyl-methanone; Kayacure bp; .alpha.-Oxoditane; Adjutan 6016; FEMA No. 2134; .alpha.-Oxodiphenylmethane; Diphenyl-methanon; 1dzp; NSC 8077; MFCD00003076; CHEMBL90039; 701M4TTV9O; DTXSID0021961; CHEBI:41308; NSC-8077; NCGC00090787-05; DSSTox_CID_1961; DSSTox_RID_76429; DSSTox_GSID_21961; Diphenylmethanone (Benzophenone); Caswell No. 081G; CAS-119-61-9; CCRIS 629; HSDB 6809; WLN: RVR; EINECS 204-337-6; EPA Pesticide Chemical Code 000315; BENZOPHENONE (8CI); phenylketone; UNII-701M4TTV9O; Benzopheneone; Benzophenon; benzophenone-; benzoyl-benzene; a-Oxoditane; AI3-00754; meta-benzophenone; alpha -oxoditane; FEMA 2134; Benzophenone Flakes; di(phenyl)methanone; a-Oxodiphenylmethane; METHANONE, DIPHENYL- (9CI); Ph2CO; SPEEDCURE BP; DAROCUR BP; Diphenylmethanone, 9CI; alpha -oxodiphenylmethane; Dimenhydrinate Impurity J; BENZOPHENONE [MI]; BENZOPHENONE [FCC]; UPCMLD-DP071; BENZOPHENONE [FHFI]; BENZOPHENONE [HSDB]; BENZOPHENONE [IARC]; BENZOPHENONE [INCI]; EC 204-337-6; BIDD:PXR0008; SCHEMBL17745; MLS001055400; ADK STAB 1413; BENZOPHENONE [USP-RS]; BENZOPHENONE [WHO-DD]; BIDD:ER0022; Benzophenone (diphenyl-ketone); Benzophenone (Diphenylmethanone); UPCMLD-DP071:001; BDBM22726; Benzophenone, analytical standard; DIPHENHYDRAMINE IMPURITY E; AMY7704; NSC8077; HMS2268A24; ZINC968233; BENZOPHENONE [USP IMPURITY]; Benzophenone, >=99%, FCC, FG; HY-Y0546; Tox21_113465; Tox21_202425; Tox21_300058; Benzophenone, ReagentPlus(R), 99%; s4438; STL363250; Benzophenone, for synthesis, 98.0%; AKOS000119029; Tox21_113465_1; BENZOPHENONE (DIPHENYL-KETONE); DB01878; Benzophenone, purum, >=99.0% (GC); Benzophenone, ReagentPlus(R), >=99%; NCGC00090787-01; NCGC00090787-03; NCGC00090787-04; NCGC00090787-06; NCGC00090787-07; NCGC00090787-08; NCGC00254183-01; NCGC00259974-01; BP-21212; SMR000112143; PHENYTOIN IMPURITY A [EP IMPURITY]; Benzophenone, SAJ first grade, >=99.0%; DB-061602; B0083; CS-0015323; FT-0622720; FT-0693251; Benzophenone, purified by sublimation, >=99%; Benzophenone, Vetec(TM) reagent grade, 98%; EN300-19181; C06354; D72506; DIMENHYDRINATE IMPURITY J [EP IMPURITY]; PHENYTOIN SODIUM IMPURITY A [EP IMPURITY]; Q409482; Melting point standard 47-49C, analytical standard; Q-200691; PHENYTOIN IMPURITY BENZOPHENONE [USP IMPURITY]; F0001-0309; Z104473064; Benzophenone, European Pharmacopoeia (EP) Reference Standard; DIPHENHYDRAMINE HYDROCHLORIDE IMPURITY E [EP IMPURITY]; Mettler-Toledo Calibration substance ME 18870, Benzophenone; PHENYTOIN SODIUM IMPURITY BENZOPHENONE [USP IMPURITY]; Benzophenone, United States Pharmacopeia (USP) Reference Standard; HYDROCODONE HYDROGEN TARTRATE 2.5-HYDRATE IMPURITY H [EP IMPURITY]; Benzophenone, Pharmaceutical Secondary Standard; Certified Reference Material; Mettler-Toledo Calibration substance ME 18870, Benzophenone, for the calibration of the thermosystem 900, traceable to primary standards (LGC)
CAS 119-61-9
PubChem CID 3102
ChEMBL ID CHEMBL90039
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzophenones
          • Direct Parent: Benzophenones

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: 182.22 ALogp: 3.4
HBD: 0 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.647

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.334 MDCK Permeability: 0.00001760
Pgp-inhibitor: 0.052 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.235
30% Bioavailability (F30%): 0.17

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.233 Plasma Protein Binding (PPB): 98.05%
Volume Distribution (VD): 0.658 Fu: 1.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.988 CYP1A2-substrate: 0.322
CYP2C19-inhibitor: 0.853 CYP2C19-substrate: 0.113
CYP2C9-inhibitor: 0.693 CYP2C9-substrate: 0.267
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.086
CYP3A4-inhibitor: 0.023 CYP3A4-substrate: 0.243

ADMET: Excretion

Clearance (CL): 1.416 Half-life (T1/2): 0.665

ADMET: Toxicity

hERG Blockers: 0.098 Human Hepatotoxicity (H-HT): 0.043
Drug-inuced Liver Injury (DILI): 0.957 AMES Toxicity: 0.042
Rat Oral Acute Toxicity: 0.045 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.254 Carcinogencity: 0.739
Eye Corrosion: 0.006 Eye Irritation: 0.982
Respiratory Toxicity: 0.086
*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
ENC000295 0.642 D04DXN 0.661
ENC000077 0.630 D0G1VX 0.630
ENC001449 0.548 D0W9WF 0.541
ENC000461 0.509 D0E8LT 0.486
ENC001523 0.492 D07HQC 0.484
ENC001737 0.470 D0J5RN 0.484
ENC001428 0.452 D0OK5Q 0.456
ENC000047 0.449 D02IHW 0.446
ENC001050 0.446 D0X9RY 0.435
ENC000076 0.435 D0E4DW 0.433
*Note: the compound similarity was calculated by RDKIT.