EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90232818

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90232818


InChI Key	VXPRZOWVAQRAJK-UHFFFAOYSA-N
Smiles	Nc1c(Br)cc(Nc2c(cccc2)C(=O)O)c2c1C(=O)c1c(cccc1)C2=O
InChI	InChI=1S/C21H13BrN2O4/c22-13-9-15(24-14-8-4-3-7-12(14)21(27)28)16-17(18(13)23)20(26)11-6-2-1-5-10(11)19(16)25/h1-9,24H,23H2,(H,27,28)

InChI Key

VXPRZOWVAQRAJK-UHFFFAOYSA-N

Smiles

Nc1c(Br)cc(Nc2c(cccc2)C(=O)O)c2c1C(=O)c1c(cccc1)C2=O

InChI

InChI=1S/C21H13BrN2O4/c22-13-9-15(24-14-8-4-3-7-12(14)21(27)28)16-17(18(13)23)20(26)11-6-2-1-5-10(11)19(16)25/h1-9,24H,23H2,(H,27,28)

Property Name	Value
Molecular Formula	C21H13Br1N2O4
Molecular Weight	436.01
AlogP	4.25
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	109.49
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H13Br1N2O4

Molecular Weight

436.01

AlogP

4.25

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

109.49

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	83929-40-2
NORMAN SUSDAT
PubChem	3019488
ChemSpider	2286681.0

Resources

Reference

CAS NUMBER

83929-40-2

NORMAN SUSDAT

PubChem

3019488

ChemSpider

2286681.0

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-((4-AMINO-3-BROMO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References