EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	71W48U40S6
EPA CompTox	DTXSID5058149

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

71W48U40S6

EPA CompTox

DTXSID5058149


InChI Key	NXQDBZGWYSEGFL-UHFFFAOYSA-N
Smiles	COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1
InChI	InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3

InChI Key

NXQDBZGWYSEGFL-UHFFFAOYSA-N

Smiles

COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1

InChI

InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3

Property Name	Value
Molecular Formula	C13H19Cl1N1O3P1S2
Molecular Weight	367.02
AlogP	4.33
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	38.77
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H19Cl1N1O3P1S2

Molecular Weight

367.02

AlogP

4.33

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

38.77

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	64249-01-0
NORMAN SUSDAT
FDA SRS	71W48U40S6
PubChem	91687
ChemSpider	82790.0

Resources

Reference

CAS NUMBER

64249-01-0

NORMAN SUSDAT

FDA SRS

71W48U40S6

PubChem

91687

ChemSpider

82790.0

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

ANILOFOS

Structure

Physicochemical Descriptors

Cross References