EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EA6AYU7Y78
EPA CompTox	DTXSID3059505

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EA6AYU7Y78

EPA CompTox

DTXSID3059505


InChI Key	FRXSZNDVFUDTIR-UHFFFAOYSA-N
Smiles	COc1cc2c(NCCC2)cc1
InChI	InChI=1S/C10H13NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h4-5,7,11H,2-3,6H2,1H3

InChI Key

FRXSZNDVFUDTIR-UHFFFAOYSA-N

Smiles

COc1cc2c(NCCC2)cc1

InChI

InChI=1S/C10H13NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h4-5,7,11H,2-3,6H2,1H3

Property Name	Value
Molecular Formula	C10H13N1O1
Molecular Weight	163.1
AlogP	2.05
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	21.26
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H13N1O1

Molecular Weight

163.1

AlogP

2.05

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

21.26

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	120-15-0
NORMAN SUSDAT
FDA SRS	EA6AYU7Y78
PubChem	67113
ChemSpider	60461.0

Resources

Reference

CAS NUMBER

120-15-0

NORMAN SUSDAT

FDA SRS

EA6AYU7Y78

PubChem

67113

ChemSpider

60461.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

QUINOLINE, 1,2,3,4-TETRAHYDRO-6-METHOXY-

Structure

Physicochemical Descriptors

Cross References