EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	913423W85V
EPA CompTox	DTXSID10238938

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

913423W85V

EPA CompTox

DTXSID10238938


InChI Key	DMEHEIWCWDNUBJ-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C2=NN(CC3CC3)C(=O)N=C2c4ccc(OC)cc4
InChI	InChI=1S/C21H21N3O3/c1-26-17-9-5-15(6-10-17)19-20(16-7-11-18(27-2)12-8-16)23-24(21(25)22-19)13-14-3-4-14/h5-12,14H,3-4,13H2,1-2H3

InChI Key

DMEHEIWCWDNUBJ-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C2=NN(CC3CC3)C(=O)N=C2c4ccc(OC)cc4

InChI

InChI=1S/C21H21N3O3/c1-26-17-9-5-15(6-10-17)19-20(16-7-11-18(27-2)12-8-16)23-24(21(25)22-19)13-14-3-4-14/h5-12,14H,3-4,13H2,1-2H3

Property Name	Value
Molecular Formula	C21H21N3O3
Molecular Weight	363.16
AlogP	3.4
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	66.24
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H21N3O3

Molecular Weight

363.16

AlogP

3.4

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

66.24

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	92257-40-4
NORMAN SUSDAT
FDA SRS	913423W85V

Resources

Reference

CAS NUMBER

92257-40-4

NORMAN SUSDAT

FDA SRS

913423W85V

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

DIZATRIFONE

Structure

Physicochemical Descriptors

Cross References