EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4P6460T5DK
EPA CompTox	DTXSID8041616

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4P6460T5DK

EPA CompTox

DTXSID8041616


InChI Key	DCEAEHHJGXAROU-WUKNDPDISA-N
Smiles	COP(=S)(OC)Oc1ccc(cc1)N=Nc1ccc(Cl)cc1
InChI	InChI=1S/C14H14ClN2O3PS/c1-18-21(22,19-2)20-14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+

InChI Key

DCEAEHHJGXAROU-WUKNDPDISA-N

Smiles

COP(=S)(OC)Oc1ccc(cc1)N=Nc1ccc(Cl)cc1

InChI

InChI=1S/C14H14ClN2O3PS/c1-18-21(22,19-2)20-14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+

Property Name	Value
Molecular Formula	C14H14Cl1N2O3P1S1
Molecular Weight	356.02
AlogP	5.65
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	52.41
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H14Cl1N2O3P1S1

Molecular Weight

356.02

AlogP

5.65

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

52.41

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	5834-96-8
NORMAN SUSDAT
FDA SRS	4P6460T5DK
ChemSpider	21172182.0

Resources

Reference

CAS NUMBER

5834-96-8

NORMAN SUSDAT

FDA SRS

4P6460T5DK

ChemSpider

21172182.0

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

AZOTHOATE

Structure

Physicochemical Descriptors

Cross References