EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1KJ4T57X2C
EPA CompTox	DTXSID8041664

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1KJ4T57X2C

EPA CompTox

DTXSID8041664


InChI Key	QYFPTUAHIPBRJK-UHFFFAOYSA-N
Smiles	BrC(Br)C(=O)OCc1ccccc1
InChI	InChI=1S/C9H8Br2O2/c10-8(11)9(12)13-6-7-4-2-1-3-5-7/h1-5,8H,6H2

InChI Key

QYFPTUAHIPBRJK-UHFFFAOYSA-N

Smiles

BrC(Br)C(=O)OCc1ccccc1

InChI

InChI=1S/C9H8Br2O2/c10-8(11)9(12)13-6-7-4-2-1-3-5-7/h1-5,8H,6H2

Property Name	Value
Molecular Formula	C9H8Br2O2
Molecular Weight	305.89
AlogP	2.85
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H8Br2O2

Molecular Weight

305.89

AlogP

2.85

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	64503-07-7
NORMAN SUSDAT
FDA SRS	1KJ4T57X2C
PubChem	62234
ChemSpider	56042.0

Resources

Reference

CAS NUMBER

64503-07-7

NORMAN SUSDAT

FDA SRS

1KJ4T57X2C

PubChem

62234

ChemSpider

56042.0

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

BENZYL DIBROMOACETATE

Structure

Physicochemical Descriptors

Cross References