EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20892383

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20892383


InChI Key	JDDPSVBBPCQWAL-UHFFFAOYSA-N
Smiles	CN1C2CCC1CC(C2)OS(C)(=O)=O
InChI	InChI=1S/C9H17NO3S/c1-10-7-3-4-8(10)6-9(5-7)13-14(2,11)12/h7-9H,3-6H2,1-2H3

InChI Key

JDDPSVBBPCQWAL-UHFFFAOYSA-N

Smiles

CN1C2CCC1CC(C2)OS(C)(=O)=O

InChI

InChI=1S/C9H17NO3S/c1-10-7-3-4-8(10)6-9(5-7)13-14(2,11)12/h7-9H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C9H17N1O3S1
Molecular Weight	219.09
AlogP	0.59
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	46.61
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H17N1O3S1

Molecular Weight

219.09

AlogP

0.59

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

46.61

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	35130-97-3
NORMAN SUSDAT
PubChem	141951
ChemSpider	125225.0

Resources

Reference

CAS NUMBER

35130-97-3

NORMAN SUSDAT

PubChem

141951

ChemSpider

125225.0

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

TROPINE-3-MESYLATE

Structure

Physicochemical Descriptors

Cross References