EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V47PH44TO1
EPA CompTox	DTXSID1069665

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V47PH44TO1

EPA CompTox

DTXSID1069665


InChI Key	GIOMCCKTXLHGSZ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)OCCN1C(=O)N(CCOC(=O)CCCCCCCCCCC)C(C)(C)C1=O
InChI	InChI=1S/C33H60N2O6/c1-5-7-9-11-13-15-17-19-21-23-29(36)40-27-25-34-31(38)33(3,4)35(32(34)39)26-28-41-30(37)24-22-20-18-16-14-12-10-8-6-2/h5-28H2,1-4H3

InChI Key

GIOMCCKTXLHGSZ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)OCCN1C(=O)N(CCOC(=O)CCCCCCCCCCC)C(C)(C)C1=O

InChI

InChI=1S/C33H60N2O6/c1-5-7-9-11-13-15-17-19-21-23-29(36)40-27-25-34-31(38)33(3,4)35(32(34)39)26-28-41-30(37)24-22-20-18-16-14-12-10-8-6-2/h5-28H2,1-4H3

Property Name	Value
Molecular Formula	C33H60N2O6
Molecular Weight	580.45
AlogP	7.96
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	26.0
Polar Surface Area	93.22
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C33H60N2O6

Molecular Weight

580.45

AlogP

7.96

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

26.0

Polar Surface Area

93.22

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	63059-80-3
NORMAN SUSDAT
FDA SRS	V47PH44TO1
PubChem	112551
ChemSpider	100873.0

Resources

Reference

CAS NUMBER

63059-80-3

NORMAN SUSDAT

FDA SRS

V47PH44TO1

PubChem

112551

ChemSpider

100873.0

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

DODECANOIC ACID, (4,4-DIMETHYL-2,5-DIOXO-1,3-IMIDAZOLIDINEDIYL)DI-2,1-ETHANEDIYL ESTER

Structure

Physicochemical Descriptors

Cross References