EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID80234902

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID80234902


InChI Key	IOJJSIUKDSOLCZ-UHFFFAOYSA-M
Smiles	[Na+].FC(F)(F)c1cc([N-]N=O)c(Cl)cc1
InChI	InChI=1S/C7H4ClF3N2O/c8-5-2-1-4(7(9,10)11)3-6(5)12-13-14/h1-3H,(H,12,14)

InChI Key

IOJJSIUKDSOLCZ-UHFFFAOYSA-M

Smiles

[Na+].FC(F)(F)c1cc([N-]N=O)c(Cl)cc1

InChI

InChI=1S/C7H4ClF3N2O/c8-5-2-1-4(7(9,10)11)3-6(5)12-13-14/h1-3H,(H,12,14)

Property Name	Value
Molecular Formula	C7H4Cl1F3N2O1
Molecular Weight	224.0
AlogP	3.83
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	44.95
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H4Cl1F3N2O1

Molecular Weight

224.0

AlogP

3.83

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

44.95

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	85650-47-1
NORMAN SUSDAT
PubChem	56842284
ChemSpider	34998949.0

Resources

Reference

CAS NUMBER

85650-47-1

NORMAN SUSDAT

PubChem

56842284

ChemSpider

34998949.0

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...

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Last update: Monday, 3 November 2025

SODIUM 2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL-N-NITROSOAMIDE

Structure

Physicochemical Descriptors

Cross References