EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AQV56YQ8WY
EPA CompTox	DTXSID0043971

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AQV56YQ8WY

EPA CompTox

DTXSID0043971


InChI Key	AIMMSOZBPYFASU-UHFFFAOYSA-N
Smiles	COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)OCC(F)(F)F)OC
InChI	InChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)

InChI Key

AIMMSOZBPYFASU-UHFFFAOYSA-N

Smiles

COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)OCC(F)(F)F)OC

InChI

InChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)

Property Name	Value
Molecular Formula	C14H14F3N5O6S1
Molecular Weight	437.06
AlogP	1.35
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	145.12
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C14H14F3N5O6S1

Molecular Weight

437.06

AlogP

1.35

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

145.12

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	145099-21-4
NORMAN SUSDAT
FDA SRS	AQV56YQ8WY
PubChem	9955886
ChemSpider	8131496.0

Resources

Reference

CAS NUMBER

145099-21-4

NORMAN SUSDAT

FDA SRS

AQV56YQ8WY

PubChem

9955886

ChemSpider

8131496.0

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

TRIFLOXYSULFURON

Structure

Physicochemical Descriptors

Cross References