EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4LD157TUHJ
EPA CompTox	DTXSID4041993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4LD157TUHJ

EPA CompTox

DTXSID4041993


InChI Key	RHJOIOVESMTJEK-UHFFFAOYSA-N
Smiles	CCOP(=O)(OCC)N=C1SCS1
InChI	InChI=1S/C6H12NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h3-5H2,1-2H3

InChI Key

RHJOIOVESMTJEK-UHFFFAOYSA-N

Smiles

CCOP(=O)(OCC)N=C1SCS1

InChI

InChI=1S/C6H12NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h3-5H2,1-2H3

Property Name	Value
Molecular Formula	C6H12N1O3P1S2
Molecular Weight	241.0
AlogP	2.96
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	47.89
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H12N1O3P1S2

Molecular Weight

241.0

AlogP

2.96

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

47.89

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	21548-32-3
NORMAN SUSDAT
FDA SRS	4LD157TUHJ
PubChem	30684
ChemSpider	28473.0

Resources

Reference

CAS NUMBER

21548-32-3

NORMAN SUSDAT

FDA SRS

4LD157TUHJ

PubChem

30684

ChemSpider

28473.0

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

FOSTHIETAN

Structure

Physicochemical Descriptors

Cross References