EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5068285

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5068285


InChI Key	LLSRPENMALNOFW-UHFFFAOYSA-N
Smiles	O=c1oc2c3CCCN4CCCc(cc2c2c1CCC2)c34
InChI	InChI=1S/C18H19NO2/c20-18-13-6-1-5-12(13)15-10-11-4-2-8-19-9-3-7-14(16(11)19)17(15)21-18/h10H,1-9H2

InChI Key

LLSRPENMALNOFW-UHFFFAOYSA-N

Smiles

O=c1oc2c3CCCN4CCCc(cc2c2c1CCC2)c34

InChI

InChI=1S/C18H19NO2/c20-18-13-6-1-5-12(13)15-10-11-4-2-8-19-9-3-7-14(16(11)19)17(15)21-18/h10H,1-9H2

Property Name	Value
Molecular Formula	C18H19N1O2
Molecular Weight	281.14
AlogP	2.98
Hydrogen Bond Acceptor	3.0
Polar Surface Area	33.45
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H19N1O2

Molecular Weight

281.14

AlogP

2.98

Hydrogen Bond Acceptor

3.0

Polar Surface Area

33.45

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	41175-45-5
NORMAN SUSDAT
PubChem	100336
ChemSpider	90670.0

Resources

Reference

CAS NUMBER

41175-45-5

NORMAN SUSDAT

PubChem

100336

ChemSpider

90670.0

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

1H,5H-CYCLOPENTA[3,4][1]BENZOPYRANO[6,7,8-IJ]QUINOLIZIN-12(9H)-ONE, 2,3,6,7,10,11-HEXAHYDRO-

Structure

Physicochemical Descriptors

Cross References