EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1865ZV931R
EPA CompTox	DTXSID5052622

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1865ZV931R

EPA CompTox

DTXSID5052622


InChI Key	FAQVGPWFQGGIPP-UHFFFAOYSA-N
Smiles	CC(C)Cc1ccc2ccccc2n1
InChI	InChI=1S/C13H15N/c1-10(2)9-12-8-7-11-5-3-4-6-13(11)14-12/h3-8,10H,9H2,1-2H3

InChI Key

FAQVGPWFQGGIPP-UHFFFAOYSA-N

Smiles

CC(C)Cc1ccc2ccccc2n1

InChI

InChI=1S/C13H15N/c1-10(2)9-12-8-7-11-5-3-4-6-13(11)14-12/h3-8,10H,9H2,1-2H3

Property Name	Value
Molecular Formula	C13H15N1
Molecular Weight	185.12
AlogP	3.43
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.89
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H15N1

Molecular Weight

185.12

AlogP

3.43

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

12.89

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	93-19-6
NORMAN SUSDAT
FDA SRS	1865ZV931R
PubChem	7130
ChemSpider	6863.0

Resources

Reference

CAS NUMBER

93-19-6

NORMAN SUSDAT

FDA SRS

1865ZV931R

PubChem

7130

ChemSpider

6863.0

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...

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Last update: Monday, 3 November 2025

2-(2-METHYLPROPYL)QUINOLINE

Structure

Physicochemical Descriptors

Cross References