EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4TY6X896J4
EPA CompTox	DTXSID60161202

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4TY6X896J4

EPA CompTox

DTXSID60161202


InChI Key	JXXIGLYAOIPPCH-UHFFFAOYSA-N
Smiles	OC(=O)CCCc1c[nH]c2ccc(Br)cc12
InChI	InChI=1S/C12H12BrNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)

InChI Key

JXXIGLYAOIPPCH-UHFFFAOYSA-N

Smiles

OC(=O)CCCc1c[nH]c2ccc(Br)cc12

InChI

InChI=1S/C12H12BrNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)

Property Name	Value
Molecular Formula	C12H12Br1N1O2
Molecular Weight	281.01
AlogP	3.34
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	53.09
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H12Br1N1O2

Molecular Weight

281.01

AlogP

3.34

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

53.09

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	13993-31-2
NORMAN SUSDAT
FDA SRS	4TY6X896J4
PubChem	84142
ChemSpider	75910.0

Resources

Reference

CAS NUMBER

13993-31-2

NORMAN SUSDAT

FDA SRS

4TY6X896J4

PubChem

84142

ChemSpider

75910.0

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-BROMO-1H-INDOLE-3-BUTYRIC ACID

Structure

Physicochemical Descriptors

Cross References