EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3OOH7Q4333
EPA CompTox	DTXSID8041828

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3OOH7Q4333

EPA CompTox

DTXSID8041828


InChI Key	BSBSDQUZDZXGFN-UHFFFAOYSA-N
Smiles	COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N
InChI	InChI=1S/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)

InChI Key

BSBSDQUZDZXGFN-UHFFFAOYSA-N

Smiles

COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N

InChI

InChI=1S/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)

Property Name	Value
Molecular Formula	C8H12N1O5P1S2
Molecular Weight	296.99
AlogP	1.23
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	87.85
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C8H12N1O5P1S2

Molecular Weight

296.99

AlogP

1.23

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

87.85

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	115-93-5
NORMAN SUSDAT
FDA SRS	3OOH7Q4333
PubChem	8293
ChemSpider	7992.0

Resources

Reference

CAS NUMBER

115-93-5

NORMAN SUSDAT

FDA SRS

3OOH7Q4333

PubChem

8293

ChemSpider

7992.0

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

CYTHIOATE

Structure

Physicochemical Descriptors

Cross References