EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1G14TM383F
EPA CompTox	DTXSID3074949

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1G14TM383F

EPA CompTox

DTXSID3074949


InChI Key	PPWBRCCBKOWDNB-UHFFFAOYSA-N
Smiles	COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(O)=O)n1
InChI	InChI=1S/C15H16N4O7S/c1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22)

InChI Key

PPWBRCCBKOWDNB-UHFFFAOYSA-N

Smiles

COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(O)=O)n1

InChI

InChI=1S/C15H16N4O7S/c1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22)

Property Name	Value
Molecular Formula	C15H16N4O7S1
Molecular Weight	396.07
AlogP	0.86
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	160.3
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C15H16N4O7S1

Molecular Weight

396.07

AlogP

0.86

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

160.3

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	99283-01-9
NORMAN SUSDAT
FDA SRS	1G14TM383F
PubChem	107828
ChemSpider	96971.0

Resources

Reference

CAS NUMBER

99283-01-9

NORMAN SUSDAT

FDA SRS

1G14TM383F

PubChem

107828

ChemSpider

96971.0

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

BENSULFURON

Structure

Physicochemical Descriptors

Cross References