EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U6ZL4JO667
EPA CompTox	DTXSID6042365

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U6ZL4JO667

EPA CompTox

DTXSID6042365


InChI Key	YLDDCEXDGNXCIO-UHFFFAOYNA-N
Smiles	CCOc1cc2c(NC(C)(C)CC2C)cc1
InChI	InChI=1S/C14H21NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-8,10,15H,5,9H2,1-4H3/t10-/m0/s1

InChI Key

YLDDCEXDGNXCIO-UHFFFAOYNA-N

Smiles

CCOc1cc2c(NC(C)(C)CC2C)cc1

InChI

InChI=1S/C14H21NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-8,10,15H,5,9H2,1-4H3/t10-/m0/s1

Property Name	Value
Molecular Formula	C14H21N1O1
Molecular Weight	219.16
AlogP	3.78
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	21.26
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H21N1O1

Molecular Weight

219.16

AlogP

3.78

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

21.26

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	16489-90-0
NORMAN SUSDAT
FDA SRS	U6ZL4JO667
ChemSpider	77594.0

Resources

Reference

CAS NUMBER

16489-90-0

NORMAN SUSDAT

FDA SRS

U6ZL4JO667

ChemSpider

77594.0

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

6-ETHOXY-2,3,4-TRIMETHYL-1,2,3,4-TETRAHYDROQUINOLINE

Structure

Physicochemical Descriptors

Cross References