EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2349TPL34S
EPA CompTox	DTXSID2067244

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2349TPL34S

EPA CompTox

DTXSID2067244


InChI Key	QZQPCVVMCYMSFX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCC
InChI	InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-37-33(35)29-25-26-30-34(36)38-32-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3

InChI Key

QZQPCVVMCYMSFX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCC

InChI

InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-37-33(35)29-25-26-30-34(36)38-32-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3

Property Name	Value
Molecular Formula	C34H66O4
Molecular Weight	538.5
AlogP	11.04
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	31.0
Polar Surface Area	52.6
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C34H66O4

Molecular Weight

538.5

AlogP

11.04

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

31.0

Polar Surface Area

52.6

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	26720-19-4
NORMAN SUSDAT
FDA SRS	2349TPL34S
PubChem	117851
ChemSpider	105312.0

Resources

Reference

CAS NUMBER

26720-19-4

NORMAN SUSDAT

FDA SRS

2349TPL34S

PubChem

117851

ChemSpider

105312.0

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

DITETRADECYL ADIPATE

Structure

Physicochemical Descriptors

Cross References