EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	0ONY823T4J
EPA CompTox	DTXSID10205620

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

0ONY823T4J

EPA CompTox

DTXSID10205620


InChI Key	ZROUQTNYPCANTN-UHFFFAOYSA-N
Smiles	O=S1(=O)CCCS(=O)(=O)C1(C2=CC=C(OC)C(OC)=C2)CCCN(C)CCC3=CC=C(OC)C(OC)=C3
InChI	InChI=1/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3

InChI Key

ZROUQTNYPCANTN-UHFFFAOYSA-N

Smiles

O=S1(=O)CCCS(=O)(=O)C1(C2=CC=C(OC)C(OC)=C2)CCCN(C)CCC3=CC=C(OC)C(OC)=C3

InChI

InChI=1/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3

Property Name	Value
Molecular Formula	C26H37NO8S2
Molecular Weight	555.2
AlogP	3.06
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	12.0
Polar Surface Area	108.44
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C26H37NO8S2

Molecular Weight

555.2

AlogP

3.06

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

12.0

Polar Surface Area

108.44

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	57010-31-8
NORMAN SUSDAT
FDA SRS	0ONY823T4J
PubChem	42107

Resources

Reference

CAS NUMBER

57010-31-8

NORMAN SUSDAT

FDA SRS

0ONY823T4J

PubChem

42107

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

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