EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N4AL7X96GL
EPA CompTox	DTXSID90223125

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N4AL7X96GL

EPA CompTox

DTXSID90223125


InChI Key	QERUYFVNIOLCHV-UHFFFAOYSA-N
Smiles	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc2nonc12
InChI	InChI=1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3

InChI Key

QERUYFVNIOLCHV-UHFFFAOYSA-N

Smiles

CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc2nonc12

InChI

InChI=1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3

Property Name	Value
Molecular Formula	C19H21N3O5
Molecular Weight	371.15
AlogP	2.58
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	103.55
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H21N3O5

Molecular Weight

371.15

AlogP

2.58

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

103.55

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	72803-02-2
NORMAN SUSDAT
FDA SRS	N4AL7X96GL
PubChem	51701

Resources

Reference

CAS NUMBER

72803-02-2

NORMAN SUSDAT

FDA SRS

N4AL7X96GL

PubChem

51701

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

DARODIPINE

Structure

Physicochemical Descriptors

Cross References