EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID50896854

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID50896854


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	NPUUGQIQOUWACG-UHFFFAOYSA-M
Smiles	ClC1=CC=C2SC(=S)[N-]C2=C1.CCCCCCCCCCCC[N+]1=CC=CC=C1
InChI	InChI=1S/C17H30N.C7H4ClNS2/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;8-4-1-2-6-5(3-4)9-7(10)11-6/h11,13-14,16-17H,2-10,12,15H2,1H3;1-3H,(H,9,10)/q+1;/p-1

InChI Key

NPUUGQIQOUWACG-UHFFFAOYSA-M

Smiles

ClC1=CC=C2SC(=S)[N-]C2=C1.CCCCCCCCCCCC[N+]1=CC=CC=C1

InChI

InChI=1S/C17H30N.C7H4ClNS2/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;8-4-1-2-6-5(3-4)9-7(10)11-6/h11,13-14,16-17H,2-10,12,15H2,1H3;1-3H,(H,9,10)/q+1;/p-1

Property Name	Value
Molecular Formula	C24H33ClN2S2
Molecular Weight	448.18
AlogP	7.75
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	16.77
Molecular species	None
Aromatic Rings	3.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H33ClN2S2

Molecular Weight

448.18

AlogP

7.75

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

11.0

Polar Surface Area

16.77

Molecular species

None

Aromatic Rings

3.0

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	5406-97-3
NORMAN SUSDAT
PubChem	79411

Resources

Reference

CAS NUMBER

5406-97-3

NORMAN SUSDAT

PubChem

79411


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

1-DODECYLPYRIDINIUM 5-CHLORO-2-BENZOTHIAZOLYL SULFIDE

Structure

Physicochemical Descriptors

Cross References