EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8471F50VJI
EPA CompTox	DTXSID90870592

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8471F50VJI

EPA CompTox

DTXSID90870592


InChI Key	CZWSZZHGSNZRMW-UHFFFAOYSA-N
Smiles	BrCC(Br)CC
InChI	InChI=1/C4H8Br2/c1-2-4(6)3-5/h4H,2-3H2,1H3

InChI Key

CZWSZZHGSNZRMW-UHFFFAOYSA-N

Smiles

BrCC(Br)CC

InChI

InChI=1/C4H8Br2/c1-2-4(6)3-5/h4H,2-3H2,1H3

Property Name	Value
Molecular Formula	C4H8Br2
Molecular Weight	213.9
AlogP	2.55
Number of Rotational Bond	2.0
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C4H8Br2

Molecular Weight

213.9

AlogP

2.55

Number of Rotational Bond

2.0

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	533-98-2
NORMAN SUSDAT
FDA SRS	8471F50VJI
PubChem	10792

Resources

Reference

CAS NUMBER

533-98-2

NORMAN SUSDAT

FDA SRS

8471F50VJI

PubChem

10792

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

1,2-DIBROMOBUTANE

Structure

Physicochemical Descriptors

Cross References