EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
EPA CompTox	DTXSID10897226

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

EPA CompTox

DTXSID10897226


InChI Key	MNLAVFKVRUQAKW-UHFFFAOYSA-N
Smiles	CCN(CC)CCSP(C)(=O)OCC(C)C
InChI	InChI=1/C11H26NO2PS/c1-6-12(7-2)8-9-16-15(5,13)14-10-11(3)4/h11H,6-10H2,1-5H3

InChI Key

MNLAVFKVRUQAKW-UHFFFAOYSA-N

Smiles

CCN(CC)CCSP(C)(=O)OCC(C)C

InChI

InChI=1/C11H26NO2PS/c1-6-12(7-2)8-9-16-15(5,13)14-10-11(3)4/h11H,6-10H2,1-5H3

Property Name	Value
Molecular Formula	C11H26NO2PS
Molecular Weight	267.14
AlogP	3.56
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	29.54
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H26NO2PS

Molecular Weight

267.14

AlogP

3.56

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

29.54

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	159939-87-4
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

159939-87-4

NORMAN SUSDAT

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

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Structure

Physicochemical Descriptors

Cross References