EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60195325

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60195325


InChI Key	MBLOVZIAFQVXIN-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(Cl)c(CBr)cc1
InChI	InChI=1S/C7H5BrClNO2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,4H2

InChI Key

MBLOVZIAFQVXIN-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(Cl)c(CBr)cc1

InChI

InChI=1S/C7H5BrClNO2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,4H2

Property Name	Value
Molecular Formula	C7H5Br1Cl1N1O2
Molecular Weight	248.92
AlogP	3.14
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	43.14
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H5Br1Cl1N1O2

Molecular Weight

248.92

AlogP

3.14

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

43.14

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	42533-63-1
NORMAN SUSDAT
PubChem	3016368
ChemSpider	2284324.0

Resources

Reference

CAS NUMBER

42533-63-1

NORMAN SUSDAT

PubChem

3016368

ChemSpider

2284324.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1-(BROMOMETHYL)-2-CHLORO-4-NITROBENZENE

Structure

Physicochemical Descriptors

Cross References