EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F6ARA9J772
EPA CompTox	DTXSID80227859

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F6ARA9J772

EPA CompTox

DTXSID80227859


InChI Key	CGUVQSVASMLCTI-UHFFFAOYSA-N
Smiles	Nc1c(Br)c2c([nH]c3ccccc3c2=O)c2c1C(=O)c1ccccc1C2=O
InChI	InChI=1S/C21H11BrN2O3/c22-16-15-18(24-12-8-4-3-7-11(12)21(15)27)14-13(17(16)23)19(25)9-5-1-2-6-10(9)20(14)26/h1-8H,23H2,(H,24,27)

InChI Key

CGUVQSVASMLCTI-UHFFFAOYSA-N

Smiles

Nc1c(Br)c2c([nH]c3ccccc3c2=O)c2c1C(=O)c1ccccc1C2=O

InChI

InChI=1S/C21H11BrN2O3/c22-16-15-18(24-12-8-4-3-7-11(12)21(15)27)14-13(17(16)23)19(25)9-5-1-2-6-10(9)20(14)26/h1-8H,23H2,(H,24,27)

Property Name	Value
Molecular Formula	C21H11Br1N2O3
Molecular Weight	418.0
AlogP	3.8
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	93.02
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H11Br1N2O3

Molecular Weight

418.0

AlogP

3.8

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

93.02

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	77061-50-8
NORMAN SUSDAT
FDA SRS	F6ARA9J772
PubChem	44150358
ChemSpider	21163172.0

Resources

Reference

CAS NUMBER

77061-50-8

NORMAN SUSDAT

FDA SRS

F6ARA9J772

PubChem

44150358

ChemSpider

21163172.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

6-AMINO-7-BROMONAPHTH(2,3-C)ACRIDINE-5,8,14(13H)-TRIONE

Structure

Physicochemical Descriptors

Cross References