EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3857W8NH83
EPA CompTox	DTXSID70171357

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3857W8NH83

EPA CompTox

DTXSID70171357


InChI Key	BEHBHYYPTOHUHX-UHFFFAOYSA-N
Smiles	CC(=O)Oc1c(Br)cccc1
InChI	InChI=1S/C8H7BrO2/c1-6(10)11-8-5-3-2-4-7(8)9/h2-5H,1H3

InChI Key

BEHBHYYPTOHUHX-UHFFFAOYSA-N

Smiles

CC(=O)Oc1c(Br)cccc1

InChI

InChI=1S/C8H7BrO2/c1-6(10)11-8-5-3-2-4-7(8)9/h2-5H,1H3

Property Name	Value
Molecular Formula	C8H7Br1O2
Molecular Weight	213.96
AlogP	2.37
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H7Br1O2

Molecular Weight

213.96

AlogP

2.37

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	1829-37-4
NORMAN SUSDAT
FDA SRS	3857W8NH83
PubChem	74586
ChemSpider	67163.0

Resources

Reference

CAS NUMBER

1829-37-4

NORMAN SUSDAT

FDA SRS

3857W8NH83

PubChem

74586

ChemSpider

67163.0

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...

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Last update: Monday, 3 November 2025

O-BROMOPHENYL ACETATE

Structure

Physicochemical Descriptors

Cross References