EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZBZ37EM8UL
EPA CompTox	DTXSID601304209

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZBZ37EM8UL

EPA CompTox

DTXSID601304209


InChI Key	RWIKCBHOVNDESJ-UHFFFAOYSA-N
Smiles	COC(=O)/C=C/CBr
InChI	InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+

InChI Key

RWIKCBHOVNDESJ-UHFFFAOYSA-N

Smiles

COC(=O)/C=C/CBr

InChI

InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+

Property Name	Value
Molecular Formula	C5H7Br1O2
Molecular Weight	177.96
AlogP	1.11
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H7Br1O2

Molecular Weight

177.96

AlogP

1.11

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	6000-00-6
NORMAN SUSDAT
FDA SRS	ZBZ37EM8UL
PubChem	14229
ChemSpider	13593.0

Resources

Reference

CAS NUMBER

6000-00-6

NORMAN SUSDAT

FDA SRS

ZBZ37EM8UL

PubChem

14229

ChemSpider

13593.0

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-BUTENOIC ACID, 4-BROMO-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References