EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W1T1BS3R7V
EPA CompTox	DTXSID9057979

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W1T1BS3R7V

EPA CompTox

DTXSID9057979


InChI Key	GQKRUMZWUHSLJF-NTCAYCPXSA-N
Smiles	CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1Cl
InChI	InChI=1S/C12H14ClN2O3PS/c1-3-16-19(20,17-4-2)18-15-12(9-14)10-7-5-6-8-11(10)13/h5-8H,3-4H2,1-2H3/b15-12+

InChI Key

GQKRUMZWUHSLJF-NTCAYCPXSA-N

Smiles

CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1Cl

InChI

InChI=1S/C12H14ClN2O3PS/c1-3-16-19(20,17-4-2)18-15-12(9-14)10-7-5-6-8-11(10)13/h5-8H,3-4H2,1-2H3/b15-12+

Property Name	Value
Molecular Formula	C12H14Cl1N2O3P1S1
Molecular Weight	332.02
AlogP	3.88
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	63.84
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H14Cl1N2O3P1S1

Molecular Weight

332.02

AlogP

3.88

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

63.84

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	14816-20-7
NORMAN SUSDAT
FDA SRS	W1T1BS3R7V
PubChem	9570291
ChemSpider	25077.0

Resources

Reference

CAS NUMBER

14816-20-7

NORMAN SUSDAT

FDA SRS

W1T1BS3R7V

PubChem

9570291

ChemSpider

25077.0

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

CHLORPHOXIM

Structure

Physicochemical Descriptors

Cross References