EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0GYB2HJA89
EPA CompTox	DTXSID1048912

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0GYB2HJA89

EPA CompTox

DTXSID1048912


InChI Key	GJJQIGFCGLPOQK-UHFFFAOYNA-N
Smiles	CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C
InChI	InChI=1S/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3/t16-/m1/s1

InChI Key

GJJQIGFCGLPOQK-UHFFFAOYNA-N

Smiles

CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C

InChI

InChI=1S/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3/t16-/m1/s1

Property Name	Value
Molecular Formula	C19H22N2
Molecular Weight	278.18
AlogP	3.84
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	27.03
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H22N2

Molecular Weight

278.18

AlogP

3.84

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

27.03

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	125-79-1
NORMAN SUSDAT
FDA SRS	0GYB2HJA89
ChemSpider	29065.0

Resources

Reference

CAS NUMBER

125-79-1

NORMAN SUSDAT

FDA SRS

0GYB2HJA89

ChemSpider

29065.0

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

PREMETHADONE

Structure

Physicochemical Descriptors

Cross References