EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	BE893U092E
EPA CompTox	DTXSID9044798

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

BE893U092E

EPA CompTox

DTXSID9044798


InChI Key	OJNSBQOHIIYIQN-UHFFFAOYSA-M
Smiles	[Na+].CC(C)CP(=S)([S-])CC(C)C
InChI	InChI=1S/C8H19PS2/c1-7(2)5-9(10,11)6-8(3)4/h7-8H,5-6H2,1-4H3,(H,10,11)

InChI Key

OJNSBQOHIIYIQN-UHFFFAOYSA-M

Smiles

[Na+].CC(C)CP(=S)([S-])CC(C)C

InChI

InChI=1S/C8H19PS2/c1-7(2)5-9(10,11)6-8(3)4/h7-8H,5-6H2,1-4H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H19P1S2
Molecular Weight	210.07
AlogP	3.62
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H19P1S2

Molecular Weight

210.07

AlogP

3.62

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	13360-78-6
NORMAN SUSDAT
FDA SRS	BE893U092E
PubChem	23672293
ChemSpider	75234.0

Resources

Reference

CAS NUMBER

13360-78-6

NORMAN SUSDAT

FDA SRS

BE893U092E

PubChem

23672293

ChemSpider

75234.0

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...

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

Last update: Monday, 3 November 2025

SODIUM BIS(2-METHYLPROPYL)PHOSPHINODITHIOATE

Structure

Physicochemical Descriptors

Cross References