EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AA3RNN5H9J
EPA CompTox	DTXSID90236270

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AA3RNN5H9J

EPA CompTox

DTXSID90236270


InChI Key	SYTBIFURTZACKR-UHFFFAOYSA-N
Smiles	Nc1ccc(Cl)cc1Br
InChI	InChI=1S/C6H5BrClN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2

InChI Key

SYTBIFURTZACKR-UHFFFAOYSA-N

Smiles

Nc1ccc(Cl)cc1Br

InChI

InChI=1S/C6H5BrClN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2

Property Name	Value
Molecular Formula	C6H5Br1Cl1N1
Molecular Weight	204.93
AlogP	2.68
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	26.02
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H5Br1Cl1N1

Molecular Weight

204.93

AlogP

2.68

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

26.02

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	873-38-1
NORMAN SUSDAT
FDA SRS	AA3RNN5H9J
PubChem	70110
ChemSpider	63298.0

Resources

Reference

CAS NUMBER

873-38-1

NORMAN SUSDAT

FDA SRS

AA3RNN5H9J

PubChem

70110

ChemSpider

63298.0

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

2-BROMO-4-CHLOROANILINE

Structure

Physicochemical Descriptors

Cross References