EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8JS5DEX3ZE
EPA CompTox	DTXSID80236562

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8JS5DEX3ZE

EPA CompTox

DTXSID80236562


InChI Key	PEENKJZANBYXNB-UHFFFAOYSA-N
Smiles	Brc1ccc2[nH]cc(C=O)c2c1
InChI	InChI=1S/C9H6BrNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H

InChI Key

PEENKJZANBYXNB-UHFFFAOYSA-N

Smiles

Brc1ccc2[nH]cc(C=O)c2c1

InChI

InChI=1S/C9H6BrNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H

Property Name	Value
Molecular Formula	C9H6Br1N1O1
Molecular Weight	222.96
AlogP	2.74
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	32.86
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H6Br1N1O1

Molecular Weight

222.96

AlogP

2.74

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

32.86

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	877-03-2
NORMAN SUSDAT
FDA SRS	8JS5DEX3ZE
PubChem	70137
ChemSpider	63325.0

Resources

Reference

CAS NUMBER

877-03-2

NORMAN SUSDAT

FDA SRS

8JS5DEX3ZE

PubChem

70137

ChemSpider

63325.0

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

5-BROMOINDOLE-3-CARBALDEHYDE

Structure

Physicochemical Descriptors

Cross References