EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EZS25YQZ32
EPA CompTox	DTXSID30240452

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EZS25YQZ32

EPA CompTox

DTXSID30240452


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


InChI Key	GZCHAXSDZLOSHJ-UHFFFAOYSA-N
Smiles	CCN(CC)COc1nsc2ccccc12
InChI	InChI=1S/C12H16N2OS/c1-3-14(4-2)9-15-12-10-7-5-6-8-11(10)16-13-12/h5-8H,3-4,9H2,1-2H3

InChI Key

GZCHAXSDZLOSHJ-UHFFFAOYSA-N

Smiles

CCN(CC)COc1nsc2ccccc12

InChI

InChI=1S/C12H16N2OS/c1-3-14(4-2)9-15-12-10-7-5-6-8-11(10)16-13-12/h5-8H,3-4,9H2,1-2H3

Property Name	Value
Molecular Formula	C12H16N2O1S1
Molecular Weight	236.1
AlogP	2.97
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	25.36
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H16N2O1S1

Molecular Weight

236.1

AlogP

2.97

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

5.0

Polar Surface Area

25.36

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	94087-87-3
NORMAN SUSDAT
FDA SRS	EZS25YQZ32
PubChem	16205960
ChemSpider	17334140.0

Resources

Reference

CAS NUMBER

94087-87-3

NORMAN SUSDAT

FDA SRS

EZS25YQZ32

PubChem

16205960

ChemSpider

17334140.0


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).

((1,2-BENZISOTHIAZOL-3-YLOXY)METHYL)(DIETHYL)AMINE

Structure

Physicochemical Descriptors

Cross References