EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30216637

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30216637


InChI Key	NVPVEVRROMBZSH-UHFFFAOYSA-N
Smiles	CNS(=O)(=O)c1cc(C(=O)O)c2OCCCOc2c1
InChI	InChI=1S/C11H13NO6S/c1-12-19(15,16)7-5-8(11(13)14)10-9(6-7)17-3-2-4-18-10/h5-6,12H,2-4H2,1H3,(H,13,14)

InChI Key

NVPVEVRROMBZSH-UHFFFAOYSA-N

Smiles

CNS(=O)(=O)c1cc(C(=O)O)c2OCCCOc2c1

InChI

InChI=1S/C11H13NO6S/c1-12-19(15,16)7-5-8(11(13)14)10-9(6-7)17-3-2-4-18-10/h5-6,12H,2-4H2,1H3,(H,13,14)

Property Name	Value
Molecular Formula	C11H13N1O6S1
Molecular Weight	287.05
AlogP	0.45
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	101.93
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C11H13N1O6S1

Molecular Weight

287.05

AlogP

0.45

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

101.93

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	66410-82-0
NORMAN SUSDAT
PubChem	6455322
ChemSpider	4957591.0

Resources

Reference

CAS NUMBER

66410-82-0

NORMAN SUSDAT

PubChem

6455322

ChemSpider

4957591.0

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

3,4-DIHYDRO-8-((METHYLAMINO)SULPHONYL)-2H-BENZO-1,5-DIOXEPIN-6-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References