EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OV3YOE2895
EPA CompTox	DTXSID7058040

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OV3YOE2895

EPA CompTox

DTXSID7058040


InChI Key	FCOAHACKGGIURQ-UHFFFAOYSA-N
Smiles	CC(C)OP(=O)(OC(C)C)SCc1ccccc1
InChI	InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3

InChI Key

FCOAHACKGGIURQ-UHFFFAOYSA-N

Smiles

CC(C)OP(=O)(OC(C)C)SCc1ccccc1

InChI

InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3

Property Name	Value
Molecular Formula	C13H21O3P1S1
Molecular Weight	288.09
AlogP	4.88
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	35.53
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H21O3P1S1

Molecular Weight

288.09

AlogP

4.88

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

35.53

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	26087-47-8
NORMAN SUSDAT
FDA SRS	OV3YOE2895
PubChem	33294
ChemSpider	30753.0

Resources

Reference

CAS NUMBER

26087-47-8

NORMAN SUSDAT

FDA SRS

OV3YOE2895

PubChem

33294

ChemSpider

30753.0

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, 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

IPROBENFOS

Structure

Physicochemical Descriptors

Cross References