EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID7068847

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID7068847


InChI Key	VVTVDXPOGQYVFX-UHFFFAOYSA-M
Smiles	[Na+].CC(C)COP(=S)(O)OCC(C)C
InChI	InChI=1S/C8H19O3PS/c1-7(2)5-10-12(9,13)11-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,9,13)

InChI Key

VVTVDXPOGQYVFX-UHFFFAOYSA-M

Smiles

[Na+].CC(C)COP(=S)(O)OCC(C)C

InChI

InChI=1S/C8H19O3PS/c1-7(2)5-10-12(9,13)11-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,9,13)

Property Name	Value
Molecular Formula	C8H19O3P1S1
Molecular Weight	226.08
AlogP	2.55
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	38.69
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H19O3P1S1

Molecular Weight

226.08

AlogP

2.55

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

38.69

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	53378-52-2
NORMAN SUSDAT
PubChem	23681713
ChemSpider	4955234.0

Resources

Reference

CAS NUMBER

53378-52-2

NORMAN SUSDAT

PubChem

23681713

ChemSpider

4955234.0

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

PHOSPHOROTHIOIC ACID, O,O-BIS(2-METHYLPROPYL) ESTER, SODIUM SALT

Structure

Physicochemical Descriptors

Cross References