EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	817W3C6175
EPA CompTox	DTXSID70238611

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

817W3C6175

EPA CompTox

DTXSID70238611


InChI Key	TWBNMYSKRDRHAT-RCWTXCDDSA-N
Smiles	O.CC(C)(C)NC[C@H](O)COC1=NSN=C1N1CCOCC1.CC(C)(C)NC[C@H](O)COC1=NSN=C1N1CCOCC1
InChI	InChI=1S/2C13H24N4O3S.H2O/c21-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;/h210,14,18H,4-9H2,1-3H3;1H2/t2*10-;/m00./s1

InChI Key

TWBNMYSKRDRHAT-RCWTXCDDSA-N

Smiles

O.CC(C)(C)NC[C@H](O)COC1=NSN=C1N1CCOCC1.CC(C)(C)NC[C@H](O)COC1=NSN=C1N1CCOCC1

InChI

InChI=1S/2C13H24N4O3S.H2O/c2*1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;/h2*10,14,18H,4-9H2,1-3H3;1H2/t2*10-;/m00./s1

Property Name	Value
Molecular Formula	C26H50N8O7S2
Molecular Weight	650.32
AlogP	0.18
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	190.98
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C26H50N8O7S2

Molecular Weight

650.32

AlogP

0.18

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

190.98

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	91524-16-2
NORMAN SUSDAT
FDA SRS	817W3C6175
PubChem	62933
ChemSpider	56650.0

Resources

Reference

CAS NUMBER

91524-16-2

NORMAN SUSDAT

FDA SRS

817W3C6175

PubChem

62933

ChemSpider

56650.0

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

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Structure

Physicochemical Descriptors

Cross References