EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EEX06K9B10
EPA CompTox	DTXSID10163776

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EEX06K9B10

EPA CompTox

DTXSID10163776


InChI Key	RZVZQPAGIOECPK-UHFFFAOYSA-N
Smiles	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)CN1CCN(CC1)CCO)C
InChI	InChI=1S/C25H34N6O4/c1-4-6-19-22-23(29(3)28-19)25(34)27-24(26-22)18-15-17(7-8-21(18)35-5-2)20(33)16-31-11-9-30(10-12-31)13-14-32/h7-8,15,32H,4-6,9-14,16H2,1-3H3,(H,26,27,34)

InChI Key

RZVZQPAGIOECPK-UHFFFAOYSA-N

Smiles

CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)CN1CCN(CC1)CCO)C

InChI

InChI=1S/C25H34N6O4/c1-4-6-19-22-23(29(3)28-19)25(34)27-24(26-22)18-15-17(7-8-21(18)35-5-2)20(33)16-31-11-9-30(10-12-31)13-14-32/h7-8,15,32H,4-6,9-14,16H2,1-3H3,(H,26,27,34)

Property Name	Value
Molecular Formula	C25H34N6O4
Molecular Weight	482.26
AlogP	1.47
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	116.58
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C25H34N6O4

Molecular Weight

482.26

AlogP

1.47

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

116.58

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	147676-56-0
NORMAN SUSDAT
FDA SRS	EEX06K9B10
PubChem	29949821
ChemSpider	23976772.0

Resources

Reference

CAS NUMBER

147676-56-0

NORMAN SUSDAT

FDA SRS

EEX06K9B10

PubChem

29949821

ChemSpider

23976772.0

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

HYDROXYACETILDENAFIL

Structure

Physicochemical Descriptors

Cross References