EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1070696

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1070696


InChI Key	VARGBNQSQQAYGN-UHFFFAOYSA-N
Smiles	CC1(C)CC(CC(C)(C)N1)C(=O)OCCCCCCCCOC(=O)C1CC(C)(C)NC(C)(C)C1
InChI	InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)23(31)33-15-13-11-9-10-12-14-16-34-24(32)22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3

InChI Key

VARGBNQSQQAYGN-UHFFFAOYSA-N

Smiles

CC1(C)CC(CC(C)(C)N1)C(=O)OCCCCCCCCOC(=O)C1CC(C)(C)NC(C)(C)C1

InChI

InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)23(31)33-15-13-11-9-10-12-14-16-34-24(32)22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3

Property Name	Value
Molecular Formula	C28H52N2O4
Molecular Weight	480.39
AlogP	5.53
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	76.66
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H52N2O4

Molecular Weight

480.39

AlogP

5.53

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

76.66

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	67845-92-5
NORMAN SUSDAT
PubChem	105778
ChemSpider	95335.0

Resources

Reference

CAS NUMBER

67845-92-5

NORMAN SUSDAT

PubChem

105778

ChemSpider

95335.0

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

4-PIPERIDINECARBOXYLIC ACID, 2,2,6,6-TETRAMETHYL-, 1,8-OCTANEDIYL ESTER

Structure

Physicochemical Descriptors

Cross References