EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID701063822

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID701063822


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


InChI Key	CWVYYJOLOZEZOF-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cccc2ncccc12
InChI	InChI=1S/C13H15N/c1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12/h4-9H,1-3H3

InChI Key

CWVYYJOLOZEZOF-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cccc2ncccc12

InChI

InChI=1S/C13H15N/c1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12/h4-9H,1-3H3

Property Name	Value
Molecular Formula	C13H15N1
Molecular Weight	185.12
AlogP	3.53
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	12.89
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H15N1

Molecular Weight

185.12

AlogP

3.53

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

0.0

Polar Surface Area

12.89

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	61702-91-8
NORMAN SUSDAT
PubChem	109127
ChemSpider	98129.0

Resources

Reference

CAS NUMBER

61702-91-8

NORMAN SUSDAT

PubChem

109127

ChemSpider

98129.0


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).

(1,1-DIMETHYLETHYL)QUINOLINE

Structure

Physicochemical Descriptors

Cross References