EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B77HTC69VL
EPA CompTox	DTXSID00241739

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B77HTC69VL

EPA CompTox

DTXSID00241739


InChI Key	JTLGFIIPOXUJME-UHFFFAOYSA-N
Smiles	OC(=O)c1c(Br)c(O)cc2ccccc12
InChI	InChI=1S/C11H7BrO3/c12-10-8(13)5-6-3-1-2-4-7(6)9(10)11(14)15/h1-5,13H,(H,14,15)

InChI Key

JTLGFIIPOXUJME-UHFFFAOYSA-N

Smiles

OC(=O)c1c(Br)c(O)cc2ccccc12

InChI

InChI=1S/C11H7BrO3/c12-10-8(13)5-6-3-1-2-4-7(6)9(10)11(14)15/h1-5,13H,(H,14,15)

Property Name	Value
Molecular Formula	C11H7Br1O3
Molecular Weight	265.96
AlogP	3.01
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	57.53
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H7Br1O3

Molecular Weight

265.96

AlogP

3.01

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

57.53

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	95046-32-5
NORMAN SUSDAT
FDA SRS	B77HTC69VL
PubChem	3024427
ChemSpider	2290349.0

Resources

Reference

CAS NUMBER

95046-32-5

NORMAN SUSDAT

FDA SRS

B77HTC69VL

PubChem

3024427

ChemSpider

2290349.0

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

2-BROMO-3-HYDROXY-1-NAPHTHOIC ACID

Structure

Physicochemical Descriptors

Cross References