EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XP2L34WT49
EPA CompTox	DTXSID2059192

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XP2L34WT49

EPA CompTox

DTXSID2059192


InChI Key	GLUCALKKMFBJEB-UHFFFAOYSA-N
Smiles	Nc1c(Cl)cc(cc1Br)[N+](=O)[O-]
InChI	InChI=1S/C6H4BrClN2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

InChI Key

GLUCALKKMFBJEB-UHFFFAOYSA-N

Smiles

Nc1c(Cl)cc(cc1Br)[N+](=O)[O-]

InChI

InChI=1S/C6H4BrClN2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

Property Name	Value
Molecular Formula	C6H4Br1Cl1N2O2
Molecular Weight	249.91
AlogP	2.59
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	69.16
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H4Br1Cl1N2O2

Molecular Weight

249.91

AlogP

2.59

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

69.16

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	99-29-6
NORMAN SUSDAT
FDA SRS	XP2L34WT49
PubChem	66832
ChemSpider	60196.0

Resources

Reference

CAS NUMBER

99-29-6

NORMAN SUSDAT

FDA SRS

XP2L34WT49

PubChem

66832

ChemSpider

60196.0

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...

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

Last update: Monday, 3 November 2025

2-BROMO-6-CHLORO-4-NITROANILINE

Structure

Physicochemical Descriptors

Cross References