EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JRY34LRD7B
EPA CompTox	DTXSID70985118

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JRY34LRD7B

EPA CompTox

DTXSID70985118


InChI Key	OTRUEIQBIGHSMI-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(CC)CCCC
InChI	InChI=1S/C33H66O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-33(35)37-30-32(34)29-36-28-31(6-3)26-8-5-2/h31-32,34H,4-30H2,1-3H3

InChI Key

OTRUEIQBIGHSMI-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(CC)CCCC

InChI

InChI=1S/C33H66O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-33(35)37-30-32(34)29-36-28-31(6-3)26-8-5-2/h31-32,34H,4-30H2,1-3H3

Property Name	Value
Molecular Formula	C33H66O4
Molecular Weight	526.5
AlogP	9.95
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	30.0
Polar Surface Area	55.76
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C33H66O4

Molecular Weight

526.5

AlogP

9.95

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

30.0

Polar Surface Area

55.76

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	66486-85-9
NORMAN SUSDAT
FDA SRS	JRY34LRD7B
PubChem	15980983
ChemSpider	13112385.0

Resources

Reference

CAS NUMBER

66486-85-9

NORMAN SUSDAT

FDA SRS

JRY34LRD7B

PubChem

15980983

ChemSpider

13112385.0

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

ETHYLHEXYLGLYCERYL BEHENATE

Structure

Physicochemical Descriptors

Cross References