EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M7R2LY5WHN
EPA CompTox	DTXSID60164713

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M7R2LY5WHN

EPA CompTox

DTXSID60164713


InChI Key	QILUVAHCFWCERZ-UHFFFAOYSA-N
Smiles	COc1cc(C)c2ccccc2n1
InChI	InChI=1S/C11H11NO/c1-8-7-11(13-2)12-10-6-4-3-5-9(8)10/h3-7H,1-2H3

InChI Key

QILUVAHCFWCERZ-UHFFFAOYSA-N

Smiles

COc1cc(C)c2ccccc2n1

InChI

InChI=1S/C11H11NO/c1-8-7-11(13-2)12-10-6-4-3-5-9(8)10/h3-7H,1-2H3

Property Name	Value
Molecular Formula	C11H11N1O1
Molecular Weight	173.08
AlogP	2.55
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	22.12
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H11N1O1

Molecular Weight

173.08

AlogP

2.55

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

22.12

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	15113-00-5
NORMAN SUSDAT
FDA SRS	M7R2LY5WHN
PubChem	84796
ChemSpider	76390.0

Resources

Reference

CAS NUMBER

15113-00-5

NORMAN SUSDAT

FDA SRS

M7R2LY5WHN

PubChem

84796

ChemSpider

76390.0

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-METHOXY-4-METHYLQUINOLINE

Structure

Physicochemical Descriptors

Cross References