EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VLR223H4QP
EPA CompTox	DTXSID801026582

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VLR223H4QP

EPA CompTox

DTXSID801026582


InChI Key	AMSCMASJCYVAIF-QCVMBYIASA-N
Smiles	O=C1OC2CCC(NC2C)CCCCCCCC(=O)OC3CCC(NC3C)CCCCCCC1
InChI	InChI=1/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3

InChI Key

AMSCMASJCYVAIF-QCVMBYIASA-N

Smiles

O=C1OC2CCC(NC2C)CCCCCCCC(=O)OC3CCC(NC3C)CCCCCCC1

InChI

InChI=1/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3

Property Name	Value
Molecular Formula	C28H50N2O4
Molecular Weight	478.38
AlogP	5.57
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Polar Surface Area	76.66
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H50N2O4

Molecular Weight

478.38

AlogP

5.57

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Polar Surface Area

76.66

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	3463-92-1
NORMAN SUSDAT
FDA SRS	VLR223H4QP
PubChem	442630

Resources

Reference

CAS NUMBER

3463-92-1

NORMAN SUSDAT

FDA SRS

VLR223H4QP

PubChem

442630

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

CARPAINE

Structure

Physicochemical Descriptors

Cross References