EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40951749

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40951749


InChI Key	XSOPBBOEINVWML-UHFFFAOYSA-N
Smiles	O=CN1CCC2=C(CCCC2)C1CC3=CC=C(OC)C=C3
InChI	InChI=1/C18H23NO2/c1-21-16-8-6-14(7-9-16)12-18-17-5-3-2-4-15(17)10-11-19(18)13-20/h6-9,13,18H,2-5,10-12H2,1H3

InChI Key

XSOPBBOEINVWML-UHFFFAOYSA-N

Smiles

O=CN1CCC2=C(CCCC2)C1CC3=CC=C(OC)C=C3

InChI

InChI=1/C18H23NO2/c1-21-16-8-6-14(7-9-16)12-18-17-5-3-2-4-15(17)10-11-19(18)13-20/h6-9,13,18H,2-5,10-12H2,1H3

Property Name	Value
Molecular Formula	C18H23NO2
Molecular Weight	285.17
AlogP	3.34
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	29.54
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H23NO2

Molecular Weight

285.17

AlogP

3.34

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

29.54

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	29144-31-8
NORMAN SUSDAT
PubChem	119862

Resources

Reference

CAS NUMBER

29144-31-8

NORMAN SUSDAT

PubChem

119862

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

(S)-3,4,5,6,7,8-HEXAHYDRO-1-[(4-METHOXYPHENYL)METHYL](1H)-ISOQUINOLINE-2-CARBALDEHYDE

Structure

Physicochemical Descriptors

Cross References