EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VN04LI540Y
EPA CompTox	DTXSID5024261

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VN04LI540Y

EPA CompTox

DTXSID5024261


InChI Key	LMNZTLDVJIUSHT-UHFFFAOYSA-N
Smiles	COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
InChI	InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3

InChI Key

LMNZTLDVJIUSHT-UHFFFAOYSA-N

Smiles

COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3

Property Name	Value
Molecular Formula	C11H12N1O4P1S2
Molecular Weight	316.99
AlogP	2.49
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	55.84
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C11H12N1O4P1S2

Molecular Weight

316.99

AlogP

2.49

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

55.84

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	732-11-6
NORMAN SUSDAT
FDA SRS	VN04LI540Y
PubChem	12901
ChemSpider	12367.0

Resources

Reference

CAS NUMBER

732-11-6

NORMAN SUSDAT

FDA SRS

VN04LI540Y

PubChem

12901

ChemSpider

12367.0

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

PHOSMET

Structure

Physicochemical Descriptors

Cross References