EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	GQBFSMFIHUYXCM-FYJGNVAPSA-N
Smiles	O=[N+]([O-])C1=CC=C(C=C1)C(=CCBr)C2=CC=C(C=C2)C=3C=CC(Cl)=CC3
InChI	InChI=1/C21H15BrClNO2/c22-14-13-21(18-7-11-20(12-8-18)24(25)26)17-3-1-15(2-4-17)16-5-9-19(23)10-6-16/h1-13H,14H2

InChI Key

GQBFSMFIHUYXCM-FYJGNVAPSA-N

Smiles

O=[N+]([O-])C1=CC=C(C=C1)C(=CCBr)C2=CC=C(C=C2)C=3C=CC(Cl)=CC3

InChI

InChI=1/C21H15BrClNO2/c22-14-13-21(18-7-11-20(12-8-18)24(25)26)17-3-1-15(2-4-17)16-5-9-19(23)10-6-16/h1-13H,14H2

Property Name	Value
Molecular Formula	C21H16BrClNO2
Molecular Weight	427.0
AlogP	6.74
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	43.14
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H16BrClNO2

Molecular Weight

427.0

AlogP

6.74

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

43.14

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	94732-95-3
NORMAN SUSDAT
PubChem	6366556

Resources

Reference

CAS NUMBER

94732-95-3

NORMAN SUSDAT

PubChem

6366556

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

(E)-4-[3-BROMO-1-(4-NITROPHENYL)-1-PROPENYL]-4'-CHLORO-1,1'-BIPHENYL

Structure

Physicochemical Descriptors

Cross References