EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50967396

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50967396


InChI Key	QBYYWAACEVWMKS-UHFFFAOYSA-N
Smiles	N#CC(C#N)=C1CC2C3=CC(OC)=C(OC)C=C3CCN2CC1CC
InChI	InChI=1/C20H23N3O2/c1-4-13-12-23-6-5-14-7-19(24-2)20(25-3)9-17(14)18(23)8-16(13)15(10-21)11-22/h7,9,13,18H,4-6,8,12H2,1-3H3

InChI Key

QBYYWAACEVWMKS-UHFFFAOYSA-N

Smiles

N#CC(C#N)=C1CC2C3=CC(OC)=C(OC)C=C3CCN2CC1CC

InChI

InChI=1/C20H23N3O2/c1-4-13-12-23-6-5-14-7-19(24-2)20(25-3)9-17(14)18(23)8-16(13)15(10-21)11-22/h7,9,13,18H,4-6,8,12H2,1-3H3

Property Name	Value
Molecular Formula	C20H23N3O2
Molecular Weight	337.18
AlogP	3.38
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	69.28
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H23N3O2

Molecular Weight

337.18

AlogP

3.38

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

69.28

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	52927-74-9
NORMAN SUSDAT
PubChem	103704

Resources

Reference

CAS NUMBER

52927-74-9

NORMAN SUSDAT

PubChem

103704

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-(±)-(3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2H-BENZO[A]QUINOLIZIN-2-YLIDENE)MALONONITRILE

Structure

Physicochemical Descriptors

Cross References