EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	081HTC6K3O
EPA CompTox	DTXSID9041780

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

081HTC6K3O

EPA CompTox

DTXSID9041780


InChI Key	ZCMOTOWEBLMCEO-UHFFFAOYSA-N
Smiles	S=P(OC1=NN2C(N=CC=C2C)=C1Cl)(OCC)OCC
InChI	InChI=1/C11H15ClN3O3PS/c1-4-16-19(20,17-5-2)18-11-9(12)10-13-7-6-8(3)15(10)14-11/h6-7H,4-5H2,1-3H3

InChI Key

ZCMOTOWEBLMCEO-UHFFFAOYSA-N

Smiles

S=P(OC1=NN2C(N=CC=C2C)=C1Cl)(OCC)OCC

InChI

InChI=1/C11H15ClN3O3PS/c1-4-16-19(20,17-5-2)18-11-9(12)10-13-7-6-8(3)15(10)14-11/h6-7H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C11H15ClN3O3PS
Molecular Weight	335.03
AlogP	3.37
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	57.88
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C11H15ClN3O3PS

Molecular Weight

335.03

AlogP

3.37

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

57.88

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	36145-08-1
NORMAN SUSDAT
FDA SRS	081HTC6K3O
PubChem	19842099

Resources

Reference

CAS NUMBER

36145-08-1

NORMAN SUSDAT

FDA SRS

081HTC6K3O

PubChem

19842099

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

CHLORPRAZOPHOS

Structure

Physicochemical Descriptors

Cross References