EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HYE7O27HAO
EPA CompTox	DTXSID40894465

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HYE7O27HAO

EPA CompTox

DTXSID40894465


InChI Key	ASKIVFGGGGIGKH-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCCCCCC(=O)OCC(O)CO
InChI	InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-18-20(23)17-22/h19-20,22-23H,3-18H2,1-2H3

InChI Key

ASKIVFGGGGIGKH-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCCCCCC(=O)OCC(O)CO

InChI

InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-18-20(23)17-22/h19-20,22-23H,3-18H2,1-2H3

Property Name	Value
Molecular Formula	C21H42O4
Molecular Weight	358.31
AlogP	5.0
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	66.76
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H42O4

Molecular Weight

358.31

AlogP

5.0

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

66.76

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	66085-00-5
NORMAN SUSDAT
FDA SRS	HYE7O27HAO
PubChem	3016527
ChemSpider	2284461.0

Resources

Reference

CAS NUMBER

66085-00-5

NORMAN SUSDAT

FDA SRS

HYE7O27HAO

PubChem

3016527

ChemSpider

2284461.0

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

ISOOCTADECANOIC ACID, MONOESTER WITH 1,2,3-PROPANETRIOL

Structure

Physicochemical Descriptors

Cross References