EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	NGC3S0882S
EPA CompTox	DTXSID6040248

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

NGC3S0882S

EPA CompTox

DTXSID6040248


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


InChI Key	QYEFBJRXKKSABU-UHFFFAOYSA-N
Smiles	Cl.CC1=CC=CC(C)=C1NC1=NCCCS1
InChI	InChI=1S/C12H16N2S.ClH/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12;/h3,5-6H,4,7-8H2,1-2H3,(H,13,14);1H

InChI Key

QYEFBJRXKKSABU-UHFFFAOYSA-N

Smiles

Cl.CC1=CC=CC(C)=C1NC1=NCCCS1

InChI

InChI=1S/C12H16N2S.ClH/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12;/h3,5-6H,4,7-8H2,1-2H3,(H,13,14);1H

Property Name	Value
Molecular Formula	C12H17ClN2S
Molecular Weight	256.08
AlogP	3.63
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	24.39
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H17ClN2S

Molecular Weight

256.08

AlogP

3.63

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

24.39

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	23076-35-9
NORMAN SUSDAT
FDA SRS	NGC3S0882S

Resources

Reference

CAS NUMBER

23076-35-9

NORMAN SUSDAT

FDA SRS

NGC3S0882S


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).

XYLAZINE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References