EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2067820

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2067820


InChI Key	QSKPRAZBWICXDM-UHFFFAOYSA-N
Smiles	CCN(CC)c1ccc(C=C2C(=O)c3c(cccc3)C2=O)cc1
InChI	InChI=1S/C20H19NO2/c1-3-21(4-2)15-11-9-14(10-12-15)13-18-19(22)16-7-5-6-8-17(16)20(18)23/h5-13H,3-4H2,1-2H3

InChI Key

QSKPRAZBWICXDM-UHFFFAOYSA-N

Smiles

CCN(CC)c1ccc(C=C2C(=O)c3c(cccc3)C2=O)cc1

InChI

InChI=1S/C20H19NO2/c1-3-21(4-2)15-11-9-14(10-12-15)13-18-19(22)16-7-5-6-8-17(16)20(18)23/h5-13H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C20H19N1O2
Molecular Weight	305.14
AlogP	4.0
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	37.38
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H19N1O2

Molecular Weight

305.14

AlogP

4.0

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

37.38

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	34200-53-8
NORMAN SUSDAT
PubChem	118614
ChemSpider	106007.0

Resources

Reference

CAS NUMBER

34200-53-8

NORMAN SUSDAT

PubChem

118614

ChemSpider

106007.0

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

1H-INDENE-1,3(2H)-DIONE, 2-[[4-(DIETHYLAMINO)PHENYL]METHYLENE]-

Structure

Physicochemical Descriptors

Cross References