EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VBJ2EL4DFM
EPA CompTox	DTXSID60199080

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VBJ2EL4DFM

EPA CompTox

DTXSID60199080


InChI Key	IYZRINJHKVQAQC-UHFFFAOYSA-N
Smiles	COc1ccc(CC2=NCCC3=C2CCCC3)cc1
InChI	InChI=1S/C17H21NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9H,2-5,10-12H2,1H3

InChI Key

IYZRINJHKVQAQC-UHFFFAOYSA-N

Smiles

COc1ccc(CC2=NCCC3=C2CCCC3)cc1

InChI

InChI=1S/C17H21NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9H,2-5,10-12H2,1H3

Property Name	Value
Molecular Formula	C17H21N1O1
Molecular Weight	255.16
AlogP	3.95
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	21.59
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C17H21N1O1

Molecular Weight

255.16

AlogP

3.95

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

21.59

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	51072-35-6
NORMAN SUSDAT
FDA SRS	VBJ2EL4DFM
PubChem	3016591
ChemSpider	2284515.0

Resources

Reference

CAS NUMBER

51072-35-6

NORMAN SUSDAT

FDA SRS

VBJ2EL4DFM

PubChem

3016591

ChemSpider

2284515.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3,4,5,6,7,8-HEXAHYDRO-1-((4-METHOXYPHENYL)METHYL)ISOQUINOLINE

Structure

Physicochemical Descriptors

Cross References