EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0Z8WQ9JST6
EPA CompTox	DTXSID3067992

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0Z8WQ9JST6

EPA CompTox

DTXSID3067992


InChI Key	VNDVTDGELDURCN-UHFFFAOYSA-N
Smiles	BrC(Br)/C(=C(Br)/C(Br)Br)/Br
InChI	InChI=1S/C4H2Br6/c5-1(3(7)8)2(6)4(9)10/h3-4H/b2-1+

InChI Key

VNDVTDGELDURCN-UHFFFAOYSA-N

Smiles

BrC(Br)/C(=C(Br)/C(Br)Br)/Br

InChI

InChI=1S/C4H2Br6/c5-1(3(7)8)2(6)4(9)10/h3-4H/b2-1+

Property Name	Value
Molecular Formula	C4H2Br6
Molecular Weight	523.53
AlogP	5.22
Number of Rotational Bond	2.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C4H2Br6

Molecular Weight

523.53

AlogP

5.22

Number of Rotational Bond

2.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	36678-45-2
NORMAN SUSDAT
FDA SRS	0Z8WQ9JST6
PubChem	37506
ChemSpider	2297790.0

Resources

Reference

CAS NUMBER

36678-45-2

NORMAN SUSDAT

FDA SRS

0Z8WQ9JST6

PubChem

37506

ChemSpider

2297790.0

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...

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Last update: Monday, 3 November 2025

2-BUTENE, 1,1,2,3,4,4-HEXABROMO-

Structure

Physicochemical Descriptors

Cross References