EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C9GY6V54X6
EPA CompTox	DTXSID4049406

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C9GY6V54X6

EPA CompTox

DTXSID4049406


InChI Key	NLWBJPPMPLPZIE-UHFFFAOYSA-N
Smiles	COC(=O)c1ccc(CBr)cc1
InChI	InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3

InChI Key

NLWBJPPMPLPZIE-UHFFFAOYSA-N

Smiles

COC(=O)c1ccc(CBr)cc1

InChI

InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3

Property Name	Value
Molecular Formula	C9H9Br1O2
Molecular Weight	227.98
AlogP	2.37
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H9Br1O2

Molecular Weight

227.98

AlogP

2.37

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2417-72-3
NORMAN SUSDAT
FDA SRS	C9GY6V54X6
PubChem	256687
ChemSpider	225139.0

Resources

Reference

CAS NUMBER

2417-72-3

NORMAN SUSDAT

FDA SRS

C9GY6V54X6

PubChem

256687

ChemSpider

225139.0

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 4-(BROMOMETHYL)BENZOATE

Structure

Physicochemical Descriptors

Cross References