EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	05918JMY6W
EPA CompTox	DTXSID6063511

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

05918JMY6W

EPA CompTox

DTXSID6063511


InChI Key	UULYVBBLIYLRCU-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC
InChI	InChI=1S/C30H60O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30(31)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-29H2,1-2H3

InChI Key

UULYVBBLIYLRCU-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC

InChI

InChI=1S/C30H60O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30(31)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-29H2,1-2H3

Property Name	Value
Molecular Formula	C30H60O2
Molecular Weight	452.46
AlogP	10.71
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	27.0
Polar Surface Area	26.3
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C30H60O2

Molecular Weight

452.46

AlogP

10.71

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

27.0

Polar Surface Area

26.3

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	4536-26-9
NORMAN SUSDAT
FDA SRS	05918JMY6W
PubChem	78294
ChemSpider	70666.0

Resources

Reference

CAS NUMBER

4536-26-9

NORMAN SUSDAT

FDA SRS

05918JMY6W

PubChem

78294

ChemSpider

70666.0

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

HEXADECANOIC ACID, TETRADECYL ESTER

Structure

Physicochemical Descriptors

Cross References