EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4069054

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4069054


InChI Key	LGDDFMCJIHJNMK-UHFFFAOYSA-N
Smiles	O=c1oc2c(cc3CCCN4CCCc2c34)cc1C#N
InChI	InChI=1S/C16H14N2O2/c17-9-12-8-11-7-10-3-1-5-18-6-2-4-13(14(10)18)15(11)20-16(12)19/h7-8H,1-6H2

InChI Key

LGDDFMCJIHJNMK-UHFFFAOYSA-N

Smiles

O=c1oc2c(cc3CCCN4CCCc2c34)cc1C#N

InChI

InChI=1S/C16H14N2O2/c17-9-12-8-11-7-10-3-1-5-18-6-2-4-13(14(10)18)15(11)20-16(12)19/h7-8H,1-6H2

Property Name	Value
Molecular Formula	C16H14N2O2
Molecular Weight	266.11
AlogP	2.36
Hydrogen Bond Acceptor	4.0
Polar Surface Area	57.24
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H14N2O2

Molecular Weight

266.11

AlogP

2.36

Hydrogen Bond Acceptor

4.0

Polar Surface Area

57.24

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	55804-68-7
NORMAN SUSDAT
PubChem	72654
ChemSpider	65515.0

Resources

Reference

CAS NUMBER

55804-68-7

NORMAN SUSDAT

PubChem

72654

ChemSpider

65515.0

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]QUINOLIZINE-10-CARBONITRILE, 2,3,6,7-TETRAHYDRO-11-OXO-

Structure

Physicochemical Descriptors

Cross References