EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID20957244

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID20957244


InChI Key	NUHVPBGWGITOKW-UHFFFAOYSA-N
Smiles	O=S(=O)([O-])OCC(Br)CBr.[NH4+]
InChI	InChI=1/C3H6Br2O4S.H3N/c4-1-3(5)2-9-10(6,7)8;/h3H,1-2H2,(H,6,7,8);1H3

InChI Key

NUHVPBGWGITOKW-UHFFFAOYSA-N

Smiles

O=S(=O)([O-])OCC(Br)CBr.[NH4+]

InChI

InChI=1/C3H6Br2O4S.H3N/c4-1-3(5)2-9-10(6,7)8;/h3H,1-2H2,(H,6,7,8);1H3

Property Name	Value
Molecular Formula	C3H6Br2O4S
Molecular Weight	312.86
AlogP	1.13
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	98.6
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C3H6Br2O4S

Molecular Weight

312.86

AlogP

1.13

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

98.6

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	35839-50-0
NORMAN SUSDAT
PubChem	3015809

Resources

Reference

CAS NUMBER

35839-50-0

NORMAN SUSDAT

PubChem

3015809

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

AMMONIUM 2,3-DIBROMOPROPYL SULPHATE

Structure

Physicochemical Descriptors

Cross References