EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50200614

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50200614


InChI Key	PSDLWHWJRYDFNZ-UHFFFAOYSA-N
Smiles	Brc1cc2c([nH]c3c4C(=O)c5ccccc5C(=O)c4ccc3c2=O)cc1
InChI	InChI=1S/C21H10BrNO3/c22-10-5-8-16-15(9-10)20(25)14-7-6-13-17(18(14)23-16)21(26)12-4-2-1-3-11(12)19(13)24/h1-9H,(H,23,25)

InChI Key

PSDLWHWJRYDFNZ-UHFFFAOYSA-N

Smiles

Brc1cc2c([nH]c3c4C(=O)c5ccccc5C(=O)c4ccc3c2=O)cc1

InChI

InChI=1S/C21H10BrNO3/c22-10-5-8-16-15(9-10)20(25)14-7-6-13-17(18(14)23-16)21(26)12-4-2-1-3-11(12)19(13)24/h1-9H,(H,23,25)

Property Name	Value
Molecular Formula	C21H10Br1N1O3
Molecular Weight	402.98
AlogP	4.22
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	67.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H10Br1N1O3

Molecular Weight

402.98

AlogP

4.22

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

67.0

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	52636-59-6
NORMAN SUSDAT
PubChem	104267
ChemSpider	94130.0

Resources

Reference

CAS NUMBER

52636-59-6

NORMAN SUSDAT

PubChem

104267

ChemSpider

94130.0

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

10-BROMONAPHTH(2,3-C)ACRIDINE-5,8,14(13H)-TRIONE

Structure

Physicochemical Descriptors

Cross References