EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	UE0XVY2DT6
EPA CompTox	DTXSID9027233

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

UE0XVY2DT6

EPA CompTox

DTXSID9027233


InChI Key	MONMFXREYOKQTI-UHFFFAOYSA-N
Smiles	CC(Br)C(O)=O
InChI	InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)

InChI Key

MONMFXREYOKQTI-UHFFFAOYSA-N

Smiles

CC(Br)C(O)=O

InChI

InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)

Property Name	Value
Molecular Formula	C3H5Br1O2
Molecular Weight	151.95
AlogP	0.85
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C3H5Br1O2

Molecular Weight

151.95

AlogP

0.85

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	598-72-1
NORMAN SUSDAT
FDA SRS	UE0XVY2DT6
PubChem	11729
ChemSpider	11236.0

Resources

Reference

CAS NUMBER

598-72-1

NORMAN SUSDAT

FDA SRS

UE0XVY2DT6

PubChem

11729

ChemSpider

11236.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

2-BROMOPROPIONIC ACID

Structure

Physicochemical Descriptors

Cross References