EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID20922972

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID20922972


InChI Key	MBJDYNFDJNNEHX-UHFFFAOYSA-N
Smiles	C1CC(N2C=C(CCC2C1CO)C=O)C3=COC=C3
InChI	InChI=1S/C15H19NO3/c17-8-11-1-3-14-12(9-18)2-4-15(16(14)7-11)13-5-6-19-10-13/h5-8,10,12,14-15,18H,1-4,9H2

InChI Key

MBJDYNFDJNNEHX-UHFFFAOYSA-N

Smiles

C1CC(N2C=C(CCC2C1CO)C=O)C3=COC=C3

InChI

InChI=1S/C15H19NO3/c17-8-11-1-3-14-12(9-18)2-4-15(16(14)7-11)13-5-6-19-10-13/h5-8,10,12,14-15,18H,1-4,9H2

Property Name	Value
Molecular Formula	C15H19NO3
Molecular Weight	261.14
AlogP	2.27
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	53.68
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H19NO3

Molecular Weight

261.14

AlogP

2.27

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

53.68

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	119459-68-6
NORMAN SUSDAT
PubChem	362093
ChemSpider	321436.0

Resources

Reference

CAS NUMBER

119459-68-6

NORMAN SUSDAT

PubChem

362093

ChemSpider

321436.0

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

6-(FURAN-3-YL)-9-(HYDROXYMETHYL)-1,6,7,8,9,9A-HEXAHYDRO-2H-QUINOLIZINE-3-CARBALDEHYDE

Structure

Physicochemical Descriptors

Cross References