EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8D7IY4M255
EPA CompTox	DTXSID80162796

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8D7IY4M255

EPA CompTox

DTXSID80162796


InChI Key	DTVOKYWXACGVGO-UHFFFAOYSA-N
Smiles	COC(=O)c1ccc(nc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)C(F)(F)F
InChI	InChI=1S/C15H14F3N5O7S/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18/h4-6H,1-3H3,(H2,20,21,22,23,25)

InChI Key

DTVOKYWXACGVGO-UHFFFAOYSA-N

Smiles

COC(=O)c1ccc(nc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)C(F)(F)F

InChI

InChI=1S/C15H14F3N5O7S/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18/h4-6H,1-3H3,(H2,20,21,22,23,25)

Property Name	Value
Molecular Formula	C15H14F3N5O7S1
Molecular Weight	465.06
AlogP	1.22
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	162.19
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C15H14F3N5O7S1

Molecular Weight

465.06

AlogP

1.22

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

162.19

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	144740-53-4
NORMAN SUSDAT
FDA SRS	8D7IY4M255
PubChem	170354
ChemSpider	148951.0

Resources

Reference

CAS NUMBER

144740-53-4

NORMAN SUSDAT

FDA SRS

8D7IY4M255

PubChem

170354

ChemSpider

148951.0

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

FLUPYRSULFURON-METHYL

Structure

Physicochemical Descriptors

Cross References