EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	4960NRU9EE
EPA CompTox	DTXSID3041322

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

4960NRU9EE

EPA CompTox

DTXSID3041322


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	ZMDDOWQHSDJXDW-UHFFFAOYNA-N
Smiles	BrCC(Br)C=O
InChI	InChI=1S/C3H4Br2O/c4-1-3(5)2-6/h2-3H,1H2/t3-/m0/s1

InChI Key

ZMDDOWQHSDJXDW-UHFFFAOYNA-N

Smiles

BrCC(Br)C=O

InChI

InChI=1S/C3H4Br2O/c4-1-3(5)2-6/h2-3H,1H2/t3-/m0/s1

Property Name	Value
Molecular Formula	C3H4Br2O1
Molecular Weight	213.86
AlogP	1.34
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C3H4Br2O1

Molecular Weight

213.86

AlogP

1.34

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	5221-17-0
NORMAN SUSDAT
FDA SRS	4960NRU9EE
ChemSpider	83255.0

Resources

Reference

CAS NUMBER

5221-17-0

NORMAN SUSDAT

FDA SRS

4960NRU9EE

ChemSpider

83255.0


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).

2,3-DIBROMOPROPANAL

Structure

Physicochemical Descriptors

Cross References