EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3K2T2626KI
EPA CompTox	DTXSID9058496

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3K2T2626KI

EPA CompTox

DTXSID9058496


InChI Key	BGNQYGRXEXDAIQ-UHFFFAOYSA-N
Smiles	CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(O)=Nc1nc(OC)cc(OC)n1
InChI	InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)

InChI Key

BGNQYGRXEXDAIQ-UHFFFAOYSA-N

Smiles

CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(O)=Nc1nc(OC)cc(OC)n1

InChI

InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)

Property Name	Value
Molecular Formula	C14H18N6O7S1
Molecular Weight	414.1
AlogP	-0.07
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	167.12
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C14H18N6O7S1

Molecular Weight

414.1

AlogP

-0.07

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

167.12

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	93697-74-6
NORMAN SUSDAT
FDA SRS	3K2T2626KI
PubChem	91750
ChemSpider	82848.0

Resources

Reference

CAS NUMBER

93697-74-6

NORMAN SUSDAT

FDA SRS

3K2T2626KI

PubChem

91750

ChemSpider

82848.0

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

PYRAZOSULFURON-ETHYL

Structure

Physicochemical Descriptors

Cross References