EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Human Neurotoxin
Molecule Category	Free-form
UNII	W8M4X3Y7ZY
EPA CompTox	DTXSID4032613

Keyword(s):

Drinking Water Chemicals ; Human Neurotoxin

Molecule Category

Free-form

UNII

W8M4X3Y7ZY

EPA CompTox

DTXSID4032613


InChI Key	ZNOLGFHPUIJIMJ-UHFFFAOYSA-N
Smiles	COP(=S)(OC)Oc1ccc(c(C)c1)[N+]([O-])=O
InChI	InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3

InChI Key

ZNOLGFHPUIJIMJ-UHFFFAOYSA-N

Smiles

COP(=S)(OC)Oc1ccc(c(C)c1)[N+]([O-])=O

InChI

InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3

Property Name	Value
Molecular Formula	C9H12N1O5P1S1
Molecular Weight	277.02
AlogP	2.8
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	70.83
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H12N1O5P1S1

Molecular Weight

277.02

AlogP

2.8

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

70.83

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	122-14-5
NORMAN SUSDAT
FDA SRS	W8M4X3Y7ZY
PubChem	31200
ChemSpider	28941.0

Resources

Reference

CAS NUMBER

122-14-5

NORMAN SUSDAT

FDA SRS

W8M4X3Y7ZY

PubChem

31200

ChemSpider

28941.0

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

FENITROTHION

Structure

Physicochemical Descriptors

Cross References