EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M69LGV465C
EPA CompTox	DTXSID30870617

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M69LGV465C

EPA CompTox

DTXSID30870617


InChI Key	UEBARDWJXBGYEJ-UHFFFAOYSA-N
Smiles	O=C(O)C(Br)C(C)C
InChI	InChI=1/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)

InChI Key

UEBARDWJXBGYEJ-UHFFFAOYSA-N

Smiles

O=C(O)C(Br)C(C)C

InChI

InChI=1/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)

Property Name	Value
Molecular Formula	C5H9BrO2
Molecular Weight	179.98
AlogP	1.49
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H9BrO2

Molecular Weight

179.98

AlogP

1.49

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	565-74-2
NORMAN SUSDAT
FDA SRS	M69LGV465C
PubChem	11268

Resources

Reference

CAS NUMBER

565-74-2

NORMAN SUSDAT

FDA SRS

M69LGV465C

PubChem

11268

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

2-BROMO-3-METHYLBUTYRIC ACID

Structure

Physicochemical Descriptors

Cross References