EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	630EGF41I5
EPA CompTox	DTXSID8057982

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

630EGF41I5

EPA CompTox

DTXSID8057982


InChI Key	HCNBYBFTNHEQQJ-UHFFFAOYSA-N
Smiles	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2nc(ccc2C(O)=O)C(F)(F)F)n1
InChI	InChI=1S/C14H12F3N5O7S/c1-28-8-5-9(29-2)20-12(19-8)21-13(25)22-30(26,27)10-6(11(23)24)3-4-7(18-10)14(15,16)17/h3-5H,1-2H3,(H,23,24)(H2,19,20,21,22,25)

InChI Key

HCNBYBFTNHEQQJ-UHFFFAOYSA-N

Smiles

COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2nc(ccc2C(O)=O)C(F)(F)F)n1

InChI

InChI=1S/C14H12F3N5O7S/c1-28-8-5-9(29-2)20-12(19-8)21-13(25)22-30(26,27)10-6(11(23)24)3-4-7(18-10)14(15,16)17/h3-5H,1-2H3,(H,23,24)(H2,19,20,21,22,25)

Property Name	Value
Molecular Formula	C14H12F3N5O7S1
Molecular Weight	451.04
AlogP	1.13
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	173.19
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C14H12F3N5O7S1

Molecular Weight

451.04

AlogP

1.13

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

173.19

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	150315-10-9
NORMAN SUSDAT
FDA SRS	630EGF41I5
PubChem	132910
ChemSpider	117299.0

Resources

Reference

CAS NUMBER

150315-10-9

NORMAN SUSDAT

FDA SRS

630EGF41I5

PubChem

132910

ChemSpider

117299.0

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

Structure

Physicochemical Descriptors

Cross References