EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	15IBL77N0L
EPA CompTox	DTXSID00432069

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

15IBL77N0L

EPA CompTox

DTXSID00432069


InChI Key	HZSPPSAESSMSNY-FOIQADDNSA-N
Smiles	CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC(=C(C=C4)O)O)NC5=CC=CC=C35
InChI	InChI=1S/C21H19N3O4/c1-23-10-18(27)24-15(21(23)28)9-13-12-4-2-3-5-14(12)22-19(13)20(24)11-6-7-16(25)17(26)8-11/h2-8,15,20,22,25-26H,9-10H2,1H3/t15-,20-/m1/s1

InChI Key

HZSPPSAESSMSNY-FOIQADDNSA-N

Smiles

CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC(=C(C=C4)O)O)NC5=CC=CC=C35

InChI

InChI=1S/C21H19N3O4/c1-23-10-18(27)24-15(21(23)28)9-13-12-4-2-3-5-14(12)22-19(13)20(24)11-6-7-16(25)17(26)8-11/h2-8,15,20,22,25-26H,9-10H2,1H3/t15-,20-/m1/s1

Property Name	Value
Molecular Formula	C21H19N3O4
Molecular Weight	377.14
AlogP	1.89
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	96.87
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H19N3O4

Molecular Weight

377.14

AlogP

1.89

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

96.87

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	171489-03-5
NORMAN SUSDAT
FDA SRS	15IBL77N0L
PubChem	9864503
ChemSpider	8040195.0

Resources

Reference

CAS NUMBER

171489-03-5

NORMAN SUSDAT

FDA SRS

15IBL77N0L

PubChem

9864503

ChemSpider

8040195.0

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

DESMETHYLENE TADALAFIL

Structure

Physicochemical Descriptors

Cross References