EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90215848

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90215848


InChI Key	PCKRALVYSUGNGV-RTBURBONSA-N
Smiles	CN1CC[C@H]2[C@H](C1)c1ccccc1Cc1ccccc21
InChI	InChI=1S/C19H21N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9,18-19H,10-13H2,1H3/t18-,19-/m1/s1

InChI Key

PCKRALVYSUGNGV-RTBURBONSA-N

Smiles

CN1CC[C@H]2[C@H](C1)c1ccccc1Cc1ccccc21

InChI

InChI=1S/C19H21N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9,18-19H,10-13H2,1H3/t18-,19-/m1/s1

Property Name	Value
Molecular Formula	C19H21N1
Molecular Weight	263.17
AlogP	3.79
Hydrogen Bond Acceptor	1.0
Polar Surface Area	3.24
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C19H21N1

Molecular Weight

263.17

AlogP

3.79

Hydrogen Bond Acceptor

1.0

Polar Surface Area

3.24

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	65575-88-4
NORMAN SUSDAT
PubChem	3085328
ChemSpider	2342258.0

Resources

Reference

CAS NUMBER

65575-88-4

NORMAN SUSDAT

PubChem

3085328

ChemSpider

2342258.0

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...

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

Last update: Monday, 3 November 2025

TRANS-2,3,4,4A,9,13B-HEXAHYDRO-2-METHYL-1H-DIBENZO(3,4:6,7)CYCLOHEPTA(1,2C)PYRIDINE

Structure

Physicochemical Descriptors

Cross References