EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BP8RS9J6QF
EPA CompTox	DTXSID80193666

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BP8RS9J6QF

EPA CompTox

DTXSID80193666


InChI Key	FJYDBKPPGRZSOZ-UHFFFAOYSA-N
Smiles	COC(=O)c1c(O)ccc(Br)c1
InChI	InChI=1S/C8H7BrO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3

InChI Key

FJYDBKPPGRZSOZ-UHFFFAOYSA-N

Smiles

COC(=O)c1c(O)ccc(Br)c1

InChI

InChI=1S/C8H7BrO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3

Property Name	Value
Molecular Formula	C8H7Br1O3
Molecular Weight	229.96
AlogP	1.94
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	46.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H7Br1O3

Molecular Weight

229.96

AlogP

1.94

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

46.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	4068-76-2
NORMAN SUSDAT
FDA SRS	BP8RS9J6QF
PubChem	77683
ChemSpider	70084.0

Resources

Reference

CAS NUMBER

4068-76-2

NORMAN SUSDAT

FDA SRS

BP8RS9J6QF

PubChem

77683

ChemSpider

70084.0

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

METHYL 5-BROMOSALICYLATE

Structure

Physicochemical Descriptors

Cross References