EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	USM152F915
EPA CompTox	DTXSID3027613

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

USM152F915

EPA CompTox

DTXSID3027613


InChI Key	KGYKKBGZPGVFOS-UHFFFAOYSA-N
Smiles	CC(C)CC(C)OP(S)(=S)OC(C)CC(C)C
InChI	InChI=1/C12H27O2PS2/c1-9(2)7-11(5)13-15(16,17)14-12(6)8-10(3)4/h9-12H,7-8H2,1-6H3,(H,16,17)

InChI Key

KGYKKBGZPGVFOS-UHFFFAOYSA-N

Smiles

CC(C)CC(C)OP(S)(=S)OC(C)CC(C)C

InChI

InChI=1/C12H27O2PS2/c1-9(2)7-11(5)13-15(16,17)14-12(6)8-10(3)4/h9-12H,7-8H2,1-6H3,(H,16,17)

Property Name	Value
Molecular Formula	C12H27O2P1S2
Molecular Weight	298.12
AlogP	5.04
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	18.46
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H27O2P1S2

Molecular Weight

298.12

AlogP

5.04

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

18.46

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	6028-47-3
NORMAN SUSDAT
FDA SRS	USM152F915
PubChem	92172
ChemSpider	83215.0

Resources

Reference

CAS NUMBER

6028-47-3

NORMAN SUSDAT

FDA SRS

USM152F915

PubChem

92172

ChemSpider

83215.0

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

O,O-BIS(4-METHYLPENTAN-2-YL) S-HYDROGEN PHOSPHORODITHIOATE

Structure

Physicochemical Descriptors

Cross References