EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
UNII	35VE0JQR6N
EPA CompTox	DTXSID00859217

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

UNII

35VE0JQR6N

EPA CompTox

DTXSID00859217


InChI Key	KMPWYEUPVWOPIM-YXUGBTPSSA-N
Smiles	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
InChI	InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19+/m0/s1

InChI Key

KMPWYEUPVWOPIM-YXUGBTPSSA-N

Smiles

C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O

InChI

InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19+/m0/s1

Property Name	Value
Molecular Formula	C19H22N2O
Molecular Weight	294.17
AlogP	3.16
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	36.36
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H22N2O

Molecular Weight

294.17

AlogP

3.16

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

36.36

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	485-70-1
NORMAN SUSDAT
FDA SRS	35VE0JQR6N
PubChem	5702153
ChemSpider	4642528.0

Resources

Reference

CAS NUMBER

485-70-1

NORMAN SUSDAT

FDA SRS

35VE0JQR6N

PubChem

5702153

ChemSpider

4642528.0

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

EPICINCHONINE

Structure

Physicochemical Descriptors

Cross References