EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1069245

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1069245


InChI Key	MZSOXGPKUOAXNY-UHFFFAOYSA-N
Smiles	O=c1oc2c(cc1)cc1CCCN3CCCc2c13
InChI	InChI=1S/C15H15NO2/c17-13-6-5-11-9-10-3-1-7-16-8-2-4-12(14(10)16)15(11)18-13/h5-6,9H,1-4,7-8H2

InChI Key

MZSOXGPKUOAXNY-UHFFFAOYSA-N

Smiles

O=c1oc2c(cc1)cc1CCCN3CCCc2c13

InChI

InChI=1S/C15H15NO2/c17-13-6-5-11-9-10-3-1-7-16-8-2-4-12(14(10)16)15(11)18-13/h5-6,9H,1-4,7-8H2

Property Name	Value
Molecular Formula	C15H15N1O2
Molecular Weight	241.11
AlogP	2.49
Hydrogen Bond Acceptor	3.0
Polar Surface Area	33.45
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H15N1O2

Molecular Weight

241.11

AlogP

2.49

Hydrogen Bond Acceptor

3.0

Polar Surface Area

33.45

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	58336-35-9
NORMAN SUSDAT
PubChem	94022
ChemSpider	84856.0

Resources

Reference

CAS NUMBER

58336-35-9

NORMAN SUSDAT

PubChem

94022

ChemSpider

84856.0

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

1H,5H,11H-[1]BENZOPYRANO[6,7,8-IJ]QUINOLIZIN-11-ONE, 2,3,6,7-TETRAHYDRO-

Structure

Physicochemical Descriptors

Cross References