EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I7EKN1924Q
EPA CompTox	DTXSID9045346

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I7EKN1924Q

EPA CompTox

DTXSID9045346


InChI Key	FNQQBFNIYODEMB-UHFFFAOYSA-N
Smiles	Cc1cc2c(cc1S(=O)(=O)N)S(=O)(=O)CCC2
InChI	InChI=1S/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15)

InChI Key

FNQQBFNIYODEMB-UHFFFAOYSA-N

Smiles

Cc1cc2c(cc1S(=O)(=O)N)S(=O)(=O)CCC2

InChI

InChI=1S/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15)

Property Name	Value
Molecular Formula	C10H13N1O4S2
Molecular Weight	275.03
AlogP	0.36
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	94.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H13N1O4S2

Molecular Weight

275.03

AlogP

0.36

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

94.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	1084-65-7
NORMAN SUSDAT
FDA SRS	I7EKN1924Q
PubChem	4165
ChemSpider	4021.0

Resources

Reference

CAS NUMBER

1084-65-7

NORMAN SUSDAT

FDA SRS

I7EKN1924Q

PubChem

4165

ChemSpider

4021.0

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

METICRANE

Structure

Physicochemical Descriptors

Cross References