EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10991758

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10991758


InChI Key	YHYAQHDHPRUMPW-UHFFFAOYSA-N
Smiles	O=C(NC1=CC(Br)=C(N)C=2C(=O)C=3C=CC=CC3C(=O)C12)C=4C=CC=CC4N
InChI	InChI=1/C21H14BrN3O3/c22-13-9-15(25-21(28)12-7-3-4-8-14(12)23)16-17(18(13)24)20(27)11-6-2-1-5-10(11)19(16)26/h1-9H,23-24H2,(H,25,28)

InChI Key

YHYAQHDHPRUMPW-UHFFFAOYSA-N

Smiles

O=C(NC1=CC(Br)=C(N)C=2C(=O)C=3C=CC=CC3C(=O)C12)C=4C=CC=CC4N

InChI

InChI=1/C21H14BrN3O3/c22-13-9-15(25-21(28)12-7-3-4-8-14(12)23)16-17(18(13)24)20(27)11-6-2-1-5-10(11)19(16)26/h1-9H,23-24H2,(H,25,28)

Property Name	Value
Molecular Formula	C21H14BrN3O3
Molecular Weight	435.02
AlogP	4.03
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	118.77
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H14BrN3O3

Molecular Weight

435.02

AlogP

4.03

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

118.77

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	71411-91-1
NORMAN SUSDAT
PubChem	3018117

Resources

Reference

CAS NUMBER

71411-91-1

NORMAN SUSDAT

PubChem

3018117

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-N-(4-AMINO-3-BROMO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)BENZAMIDE

Structure

Physicochemical Descriptors

Cross References