EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WZ79Y7SDK5
EPA CompTox	DTXSID40174855

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WZ79Y7SDK5

EPA CompTox

DTXSID40174855


InChI Key	BNNICQAVXPXQAH-UHFFFAOYSA-N
Smiles	Nc1cc(Br)ccc1C(=O)O
InChI	InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)

InChI Key

BNNICQAVXPXQAH-UHFFFAOYSA-N

Smiles

Nc1cc(Br)ccc1C(=O)O

InChI

InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)

Property Name	Value
Molecular Formula	C7H6Br1N1O2
Molecular Weight	214.96
AlogP	1.73
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	63.32
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H6Br1N1O2

Molecular Weight

214.96

AlogP

1.73

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

63.32

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	20776-50-5
NORMAN SUSDAT
FDA SRS	WZ79Y7SDK5
PubChem	88691
ChemSpider	80027.0

Resources

Reference

CAS NUMBER

20776-50-5

NORMAN SUSDAT

FDA SRS

WZ79Y7SDK5

PubChem

88691

ChemSpider

80027.0

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-AMINO-4-BROMOBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References