EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UIN4PYP84R
EPA CompTox	DTXSID1047865

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UIN4PYP84R

EPA CompTox

DTXSID1047865


InChI Key	YUGZHQHSNYIFLG-UHFFFAOYNA-N
Smiles	[Cl-].O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1.[H+]
InChI	InChI=1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/t20-/m0/s1

InChI Key

YUGZHQHSNYIFLG-UHFFFAOYNA-N

Smiles

[Cl-].O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1.[H+]

InChI

InChI=1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/t20-/m0/s1

Property Name	Value
Molecular Formula	C22H27N3O4
Molecular Weight	397.2
AlogP	4.37
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	86.88
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H27N3O4

Molecular Weight

397.2

AlogP

4.37

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

86.88

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	101-08-6
NORMAN SUSDAT
FDA SRS	UIN4PYP84R
ChemSpider	180953.0

Resources

Reference

CAS NUMBER

101-08-6

NORMAN SUSDAT

FDA SRS

UIN4PYP84R

ChemSpider

180953.0

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

DIPERODON

Structure

Physicochemical Descriptors

Cross References