EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M0W5LEC929
EPA CompTox	DTXSID4058493

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M0W5LEC929

EPA CompTox

DTXSID4058493


InChI Key	QHGVXILFMXYDRS-UHFFFAOYSA-N
Smiles	CCCSP(=O)(OCC)Oc1cnn(c1)-c1ccc(Cl)cc1
InChI	InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3

InChI Key

QHGVXILFMXYDRS-UHFFFAOYSA-N

Smiles

CCCSP(=O)(OCC)Oc1cnn(c1)-c1ccc(Cl)cc1

InChI

InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3

Property Name	Value
Molecular Formula	C14H18Cl1N2O3P1S1
Molecular Weight	360.05
AlogP	5.19
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	53.35
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H18Cl1N2O3P1S1

Molecular Weight

360.05

AlogP

5.19

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

53.35

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	89784-60-1
NORMAN SUSDAT
FDA SRS	M0W5LEC929
PubChem	93460
ChemSpider	84364.0

Resources

Reference

CAS NUMBER

89784-60-1

NORMAN SUSDAT

FDA SRS

M0W5LEC929

PubChem

93460

ChemSpider

84364.0

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

PYRACLOFOS

Structure

Physicochemical Descriptors

Cross References