EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00212222

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00212222


InChI Key	NEBPEJORTDXDMO-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCC(C)C
InChI	InChI=1S/C30H58O4/c1-27(2)21-15-11-13-19-25-33-29(31)23-17-9-7-5-6-8-10-18-24-30(32)34-26-20-14-12-16-22-28(3)4/h27-28H,5-26H2,1-4H3

InChI Key

NEBPEJORTDXDMO-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCC(C)C

InChI

InChI=1S/C30H58O4/c1-27(2)21-15-11-13-19-25-33-29(31)23-17-9-7-5-6-8-10-18-24-30(32)34-26-20-14-12-16-22-28(3)4/h27-28H,5-26H2,1-4H3

Property Name	Value
Molecular Formula	C30H58O4
Molecular Weight	482.43
AlogP	9.19
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	25.0
Polar Surface Area	52.6
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C30H58O4

Molecular Weight

482.43

AlogP

9.19

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

25.0

Polar Surface Area

52.6

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	63003-34-9
NORMAN SUSDAT
PubChem	6454493
ChemSpider	4956808.0

Resources

Reference

CAS NUMBER

63003-34-9

NORMAN SUSDAT

PubChem

6454493

ChemSpider

4956808.0

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

DIISONONYL DODECANEDIOATE

Structure

Physicochemical Descriptors

Cross References