EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B4496MFF3H
EPA CompTox	DTXSID60169425

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B4496MFF3H

EPA CompTox

DTXSID60169425


InChI Key	DMEZDDHJCUHENA-UHFFFAOYSA-N
Smiles	OC(=O)c1c2c(Br)cccc2ccc1
InChI	InChI=1S/C11H7BrO2/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h1-6H,(H,13,14)

InChI Key

DMEZDDHJCUHENA-UHFFFAOYSA-N

Smiles

OC(=O)c1c2c(Br)cccc2ccc1

InChI

InChI=1S/C11H7BrO2/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h1-6H,(H,13,14)

Property Name	Value
Molecular Formula	C11H7Br1O2
Molecular Weight	249.96
AlogP	3.3
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H7Br1O2

Molecular Weight

249.96

AlogP

3.3

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1729-99-3
NORMAN SUSDAT
FDA SRS	B4496MFF3H
PubChem	72873
ChemSpider	65705.0

Resources

Reference

CAS NUMBER

1729-99-3

NORMAN SUSDAT

FDA SRS

B4496MFF3H

PubChem

72873

ChemSpider

65705.0

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

8-BROMO-1-NAPHTHOIC ACID

Structure

Physicochemical Descriptors

Cross References