EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E7N3FX2T1J
EPA CompTox	DTXSID00195223

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E7N3FX2T1J

EPA CompTox

DTXSID00195223


InChI Key	GRVNQARSZQOQTE-UHFFFAOYSA-N
Smiles	CCCCC1=C(O)N(N(C(=O)C1=O)c2ccccc2)c3ccccc3
InChI	InChI=1S/C20H20N2O3/c1-2-3-14-17-18(23)20(25)22(16-12-8-5-9-13-16)21(19(17)24)15-10-6-4-7-11-15/h4-13,17H,2-3,14H2,1H3

InChI Key

GRVNQARSZQOQTE-UHFFFAOYSA-N

Smiles

CCCCC1=C(O)N(N(C(=O)C1=O)c2ccccc2)c3ccccc3

InChI

InChI=1S/C20H20N2O3/c1-2-3-14-17-18(23)20(25)22(16-12-8-5-9-13-16)21(19(17)24)15-10-6-4-7-11-15/h4-13,17H,2-3,14H2,1H3

Property Name	Value
Molecular Formula	C20H20N2O3
Molecular Weight	336.15
AlogP	3.36
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	57.69
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H20N2O3

Molecular Weight

336.15

AlogP

3.36

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

57.69

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	42438-73-3
NORMAN SUSDAT
FDA SRS	E7N3FX2T1J

Resources

Reference

CAS NUMBER

42438-73-3

NORMAN SUSDAT

FDA SRS

E7N3FX2T1J

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

DENPIDAZONE

Structure

Physicochemical Descriptors

Cross References