EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y0XC20DL6D
EPA CompTox	DTXSID4034940

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y0XC20DL6D

EPA CompTox

DTXSID4034940


InChI Key	RBSXHDIPCIWOMG-UHFFFAOYSA-N
Smiles	CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChI	InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)

InChI Key

RBSXHDIPCIWOMG-UHFFFAOYSA-N

Smiles

CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

InChI

InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)

Property Name	Value
Molecular Formula	C16H18N6O7S2
Molecular Weight	470.07
AlogP	0.46
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	174.44
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C16H18N6O7S2

Molecular Weight

470.07

AlogP

0.46

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

174.44

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	141776-32-1
NORMAN SUSDAT
FDA SRS	Y0XC20DL6D
PubChem	86426
ChemSpider	77941.0

Resources

Reference

CAS NUMBER

141776-32-1

NORMAN SUSDAT

FDA SRS

Y0XC20DL6D

PubChem

86426

ChemSpider

77941.0

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

SULFOSULFURON

Structure

Physicochemical Descriptors

Cross References