EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5WDC74B71K
EPA CompTox	DTXSID20891492

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5WDC74B71K

EPA CompTox

DTXSID20891492


InChI Key	JVGWNJLSTCQSCZ-UHFFFAOYSA-N
Smiles	CCN(C(C)Cc1cccc(c1)C(F)(F)F)N=O
InChI	InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3

InChI Key

JVGWNJLSTCQSCZ-UHFFFAOYSA-N

Smiles

CCN(C(C)Cc1cccc(c1)C(F)(F)F)N=O

InChI

InChI=1S/C12H15F3N2O/c1-3-17(16-18)9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9H,3,7H2,1-2H3

Property Name	Value
Molecular Formula	C12H15F3N2O1
Molecular Weight	260.11
AlogP	3.64
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	32.67
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H15F3N2O1

Molecular Weight

260.11

AlogP

3.64

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

32.67

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	19023-40-6
NORMAN SUSDAT
FDA SRS	5WDC74B71K
PubChem	101196224
ChemSpider	27523939.0

Resources

Reference

CAS NUMBER

19023-40-6

NORMAN SUSDAT

FDA SRS

5WDC74B71K

PubChem

101196224

ChemSpider

27523939.0

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, 23^rd March 2026

N-NITROSOFENFLURAMINE

Structure

Physicochemical Descriptors

Cross References