EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4UPM4J7CVA
EPA CompTox	DTXSID00231216

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4UPM4J7CVA

EPA CompTox

DTXSID00231216


InChI Key	CCXQVBSQUQCEEO-UHFFFAOYSA-N
Smiles	CCC(=O)CBr
InChI	InChI=1S/C4H7BrO/c1-2-4(6)3-5/h2-3H2,1H3

InChI Key

CCXQVBSQUQCEEO-UHFFFAOYSA-N

Smiles

CCC(=O)CBr

InChI

InChI=1S/C4H7BrO/c1-2-4(6)3-5/h2-3H2,1H3

Property Name	Value
Molecular Formula	C4H7Br1O1
Molecular Weight	149.97
AlogP	1.36
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C4H7Br1O1

Molecular Weight

149.97

AlogP

1.36

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	816-40-0
NORMAN SUSDAT
FDA SRS	4UPM4J7CVA
PubChem	13156
ChemSpider	12604.0

Resources

Reference

CAS NUMBER

816-40-0

NORMAN SUSDAT

FDA SRS

4UPM4J7CVA

PubChem

13156

ChemSpider

12604.0

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-BUTANONE, 1-BROMO-

Structure

Physicochemical Descriptors

Cross References