EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	80DYL6I8WW
EPA CompTox	DTXSID3041902

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

80DYL6I8WW

EPA CompTox

DTXSID3041902


InChI Key	MTBZIGHNGSTDJV-UHFFFAOYSA-N
Smiles	CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O
InChI	InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3

InChI Key

MTBZIGHNGSTDJV-UHFFFAOYSA-N

Smiles

CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O

InChI

InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C12H14N1O4P1S1
Molecular Weight	299.04
AlogP	2.58
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	55.84
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H14N1O4P1S1

Molecular Weight

299.04

AlogP

2.58

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

55.84

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	5131-24-8
NORMAN SUSDAT
FDA SRS	80DYL6I8WW
PubChem	21207
ChemSpider	19939.0

Resources

Reference

CAS NUMBER

5131-24-8

NORMAN SUSDAT

FDA SRS

80DYL6I8WW

PubChem

21207

ChemSpider

19939.0

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

DITALIMFOS

Structure

Physicochemical Descriptors

Cross References