EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QWL4I737BL
EPA CompTox	DTXSID7024164

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QWL4I737BL

EPA CompTox

DTXSID7024164


InChI Key	XMQFTWRPUQYINF-UHFFFAOYSA-N
Smiles	COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChI	InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)

InChI Key

XMQFTWRPUQYINF-UHFFFAOYSA-N

Smiles

COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

InChI

InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)

Property Name	Value
Molecular Formula	C16H18N4O7S1
Molecular Weight	410.09
AlogP	0.95
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	149.3
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C16H18N4O7S1

Molecular Weight

410.09

AlogP

0.95

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

149.3

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	83055-99-6
NORMAN SUSDAT
FDA SRS	QWL4I737BL
PubChem	54960
ChemSpider	49630.0

Resources

Reference

CAS NUMBER

83055-99-6

NORMAN SUSDAT

FDA SRS

QWL4I737BL

PubChem

54960

ChemSpider

49630.0

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-METHYL

Structure

Physicochemical Descriptors

Cross References