EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	BL9VGG8BHW
EPA CompTox	DTXSID30225441

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

BL9VGG8BHW

EPA CompTox

DTXSID30225441


InChI Key	CUZIJKLLBDXNFV-RSAXXLAASA-N
Smiles	OS(=O)(=O)C1=CC=CC=C1.COC(=O)[C@@H](N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl
InChI	InChI=1S/C16H16ClNO2S.C6H6O3S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;7-10(8,9)6-4-2-1-3-5-6/h2-5,7,9,15H,6,8,10H2,1H3;1-5H,(H,7,8,9)/t15-;/m0./s1

InChI Key

CUZIJKLLBDXNFV-RSAXXLAASA-N

Smiles

OS(=O)(=O)C1=CC=CC=C1.COC(=O)[C@@H](N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl

InChI

InChI=1S/C16H16ClNO2S.C6H6O3S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;7-10(8,9)6-4-2-1-3-5-6/h2-5,7,9,15H,6,8,10H2,1H3;1-5H,(H,7,8,9)/t15-;/m0./s1

Property Name	Value
Molecular Formula	C22H22ClNO5S2
Molecular Weight	479.06
AlogP	4.61
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	83.91
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H22ClNO5S2

Molecular Weight

479.06

AlogP

4.61

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

83.91

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	744256-69-7
NORMAN SUSDAT
FDA SRS	BL9VGG8BHW

Resources

Reference

CAS NUMBER

744256-69-7

NORMAN SUSDAT

FDA SRS

BL9VGG8BHW

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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