EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	02UOP4Z0O0
EPA CompTox	DTXSID7041966

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

02UOP4Z0O0

EPA CompTox

DTXSID7041966


InChI Key	JISACBWYRJHSMG-UHFFFAOYSA-N
Smiles	COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N(C)C
InChI	InChI=1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3

InChI Key

JISACBWYRJHSMG-UHFFFAOYSA-N

Smiles

COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N(C)C

InChI

InChI=1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3

Property Name	Value
Molecular Formula	C10H16N1O5P1S2
Molecular Weight	325.02
AlogP	1.83
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	65.07
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C10H16N1O5P1S2

Molecular Weight

325.02

AlogP

1.83

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

65.07

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	52-85-7
NORMAN SUSDAT
FDA SRS	02UOP4Z0O0
PubChem	5859
ChemSpider	5650.0

Resources

Reference

CAS NUMBER

52-85-7

NORMAN SUSDAT

FDA SRS

02UOP4Z0O0

PubChem

5859

ChemSpider

5650.0

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

FAMPHUR

Structure

Physicochemical Descriptors

Cross References