EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B6ZMZ878RF
EPA CompTox	DTXSID501031839

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B6ZMZ878RF

EPA CompTox

DTXSID501031839


InChI Key	ZISFCTXLAXIEMV-UHFFFAOYSA-N
Smiles	COc1ccc(CN=C(O)c2cc(ccc2NC(C)CO)N(=O)=O)cc1OC
InChI	InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24)

InChI Key

ZISFCTXLAXIEMV-UHFFFAOYSA-N

Smiles

COc1ccc(CN=C(O)c2cc(ccc2NC(C)CO)N(=O)=O)cc1OC

InChI

InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24)

Property Name	Value
Molecular Formula	C19H23N3O6
Molecular Weight	389.16
AlogP	2.91
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	126.45
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C19H23N3O6

Molecular Weight

389.16

AlogP

2.91

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

126.45

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	1020251-53-9
NORMAN SUSDAT
FDA SRS	B6ZMZ878RF
PubChem	10110873
ChemSpider	8286399.0

Resources

Reference

CAS NUMBER

1020251-53-9

NORMAN SUSDAT

FDA SRS

B6ZMZ878RF

PubChem

10110873

ChemSpider

8286399.0

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

BENZAMIDENAFIL

Structure

Physicochemical Descriptors

Cross References