EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YC29C5VVB3
EPA CompTox	DTXSID70195134

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YC29C5VVB3

EPA CompTox

DTXSID70195134


InChI Key	BMSGZRZPBBFGEB-UHFFFAOYSA-N
Smiles	Clc1cccc(NC(=O)c2ccccc2)c1CBr
InChI	InChI=1S/C14H11BrClNO/c15-9-11-12(16)7-4-8-13(11)17-14(18)10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)

InChI Key

BMSGZRZPBBFGEB-UHFFFAOYSA-N

Smiles

Clc1cccc(NC(=O)c2ccccc2)c1CBr

InChI

InChI=1S/C14H11BrClNO/c15-9-11-12(16)7-4-8-13(11)17-14(18)10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)

Property Name	Value
Molecular Formula	C14H11Br1Cl1N1O1
Molecular Weight	322.97
AlogP	4.87
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	32.59
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H11Br1Cl1N1O1

Molecular Weight

322.97

AlogP

4.87

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

32.59

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	42313-44-0
NORMAN SUSDAT
FDA SRS	YC29C5VVB3
PubChem	3016345
ChemSpider	2284304.0

Resources

Reference

CAS NUMBER

42313-44-0

NORMAN SUSDAT

FDA SRS

YC29C5VVB3

PubChem

3016345

ChemSpider

2284304.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N-(2-(BROMOMETHYL)-3-CHLOROPHENYL)BENZAMIDE

Structure

Physicochemical Descriptors

Cross References