EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	807MP0MJ61

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

807MP0MJ61


InChI Key	JWOSSISWAJNJIA-UHFFFAOYSA-N
Smiles	O=C(OC)C1=CCC2C3=C(C=4C=CC=CC4N13)CCN2CC
InChI	InChI=1/C18H20N2O2/c1-3-19-11-10-13-12-6-4-5-7-14(12)20-16(18(21)22-2)9-8-15(19)17(13)20/h4-7,9,15H,3,8,10-11H2,1-2H3

InChI Key

JWOSSISWAJNJIA-UHFFFAOYSA-N

Smiles

O=C(OC)C1=CCC2C3=C(C=4C=CC=CC4N13)CCN2CC

InChI

InChI=1/C18H20N2O2/c1-3-19-11-10-13-12-6-4-5-7-14(12)20-16(18(21)22-2)9-8-15(19)17(13)20/h4-7,9,15H,3,8,10-11H2,1-2H3

Property Name	Value
Molecular Formula	C18H20N2O2
Molecular Weight	296.15
AlogP	2.98
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	34.47
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H20N2O2

Molecular Weight

296.15

AlogP

2.98

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

34.47

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	70704-03-9
NORMAN SUSDAT
FDA SRS	807MP0MJ61
PubChem	68896

Resources

Reference

CAS NUMBER

70704-03-9

NORMAN SUSDAT

FDA SRS

807MP0MJ61

PubChem

68896

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

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Structure

Physicochemical Descriptors

Cross References