EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KN0HQ70BQM
EPA CompTox	DTXSID80241257

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KN0HQ70BQM

EPA CompTox

DTXSID80241257


InChI Key	HBPNTDBLHQHPLH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C
InChI	InChI=1S/C32H64O2/c1-4-5-6-7-8-9-10-15-18-21-24-27-30-34-32(33)29-26-23-20-17-14-12-11-13-16-19-22-25-28-31(2)3/h31H,4-30H2,1-3H3

InChI Key

HBPNTDBLHQHPLH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C32H64O2/c1-4-5-6-7-8-9-10-15-18-21-24-27-30-34-32(33)29-26-23-20-17-14-12-11-13-16-19-22-25-28-31(2)3/h31H,4-30H2,1-3H3

Property Name	Value
Molecular Formula	C32H64O2
Molecular Weight	480.49
AlogP	11.35
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	28.0
Polar Surface Area	26.3
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C32H64O2

Molecular Weight

480.49

AlogP

11.35

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

28.0

Polar Surface Area

26.3

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	94247-26-4
NORMAN SUSDAT
FDA SRS	KN0HQ70BQM
PubChem	17751165
ChemSpider	31149877.0

Resources

Reference

CAS NUMBER

94247-26-4

NORMAN SUSDAT

FDA SRS

KN0HQ70BQM

PubChem

17751165

ChemSpider

31149877.0

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

MYRISTYL ISOSTEARATE

Structure

Physicochemical Descriptors

Cross References