EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C3I439FV6T
EPA CompTox	DTXSID50879804

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C3I439FV6T

EPA CompTox

DTXSID50879804


InChI Key	XDHQHBSDKYPJRG-UHFFFAOYSA-N
Smiles	OCC(O)CNc1ccc(cc1[N+]([O-])=O)C(F)(F)F
InChI	InChI=1S/C10H11F3N2O4/c11-10(12,13)6-1-2-8(9(3-6)15(18)19)14-4-7(17)5-16/h1-3,7,14,16-17H,4-5H2

InChI Key

XDHQHBSDKYPJRG-UHFFFAOYSA-N

Smiles

OCC(O)CNc1ccc(cc1[N+]([O-])=O)C(F)(F)F

InChI

InChI=1S/C10H11F3N2O4/c11-10(12,13)6-1-2-8(9(3-6)15(18)19)14-4-7(17)5-16/h1-3,7,14,16-17H,4-5H2

Property Name	Value
Molecular Formula	C10H11F3N2O4
Molecular Weight	280.07
AlogP	1.38
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	95.63
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C10H11F3N2O4

Molecular Weight

280.07

AlogP

1.38

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

95.63

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	104333-00-8
NORMAN SUSDAT
FDA SRS	C3I439FV6T
PubChem	5463805
ChemSpider	4576367.0

Resources

Reference

CAS NUMBER

104333-00-8

NORMAN SUSDAT

FDA SRS

C3I439FV6T

PubChem

5463805

ChemSpider

4576367.0

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

HC YELLOW 6

Structure

Physicochemical Descriptors

Cross References