EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	F37S7G37O2
EPA CompTox	DTXSID20167240

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

F37S7G37O2

EPA CompTox

DTXSID20167240


InChI Key	FOFFPEFVSRGLOZ-JIDHJSLPSA-N
Smiles	[K+].COC1=CC2=C([N-]C(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1
InChI	InChI=1S/C17H18N3O3S.K/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1/t24-;/m0./s1

InChI Key

FOFFPEFVSRGLOZ-JIDHJSLPSA-N

Smiles

[K+].COC1=CC2=C([N-]C(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1

InChI

InChI=1S/C17H18N3O3S.K/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1/t24-;/m0./s1

Property Name	Value
Molecular Formula	C17H18KN3O3S
Molecular Weight	383.07
AlogP	-0.47
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	75.41
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C17H18KN3O3S

Molecular Weight

383.07

AlogP

-0.47

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

75.41

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	161796-84-5
NORMAN SUSDAT
FDA SRS	F37S7G37O2

Resources

Reference

CAS NUMBER

161796-84-5

NORMAN SUSDAT

FDA SRS

F37S7G37O2

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...

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Last update: Monday, 3 November 2025

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