EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V6FT1QJ7VL
EPA CompTox	DTXSID50868273

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V6FT1QJ7VL

EPA CompTox

DTXSID50868273


InChI Key	MVVJINIUPYKZHR-UHFFFAOYSA-N
Smiles	N#CC1=CC=CC(=C1)COC2=CC=C(C=C2)N3C(=O)OC(COC)C3
InChI	InChI=1/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3

InChI Key

MVVJINIUPYKZHR-UHFFFAOYSA-N

Smiles

N#CC1=CC=CC(=C1)COC2=CC=C(C=C2)N3C(=O)OC(COC)C3

InChI

InChI=1/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3

Property Name	Value
Molecular Formula	C19H18N2O4
Molecular Weight	338.13
AlogP	3.11
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	71.79
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H18N2O4

Molecular Weight

338.13

AlogP

3.11

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

71.79

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	73815-11-9
NORMAN SUSDAT
FDA SRS	V6FT1QJ7VL
PubChem	52542

Resources

Reference

CAS NUMBER

73815-11-9

NORMAN SUSDAT

FDA SRS

V6FT1QJ7VL

PubChem

52542

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

CIMOXATONE

Structure

Physicochemical Descriptors

Cross References