EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NV6WB6Y728
EPA CompTox	DTXSID0042292

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NV6WB6Y728

EPA CompTox

DTXSID0042292


InChI Key	XXWNKVBJDWSYBN-UHFFFAOYSA-N
Smiles	CCOP(=S)(OCC)Oc1ccccc1
InChI	InChI=1S/C10H15O3PS/c1-3-11-14(15,12-4-2)13-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

InChI Key

XXWNKVBJDWSYBN-UHFFFAOYSA-N

Smiles

CCOP(=S)(OCC)Oc1ccccc1

InChI

InChI=1S/C10H15O3PS/c1-3-11-14(15,12-4-2)13-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C10H15O3P1S1
Molecular Weight	246.05
AlogP	3.36
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	27.69
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H15O3P1S1

Molecular Weight

246.05

AlogP

3.36

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

27.69

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	32345-29-2
NORMAN SUSDAT
FDA SRS	NV6WB6Y728
PubChem	36106
ChemSpider	33209.0

Resources

Reference

CAS NUMBER

32345-29-2

NORMAN SUSDAT

FDA SRS

NV6WB6Y728

PubChem

36106

ChemSpider

33209.0

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

PHOSPHOROTHIOIC ACID, O,O-DIETHYL O-PHENYL ESTER

Structure

Physicochemical Descriptors

Cross References