EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID101008678

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID101008678


InChI Key	CCGRKEOSPPYTAJ-UHFFFAOYSA-N
Smiles	O=C(OC)C(CO)CCCCCCCCCCCCCCCC
InChI	InChI=1/C20H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18-21)20(22)23-2/h19,21H,3-18H2,1-2H3

InChI Key

CCGRKEOSPPYTAJ-UHFFFAOYSA-N

Smiles

O=C(OC)C(CO)CCCCCCCCCCCCCCCC

InChI

InChI=1/C20H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18-21)20(22)23-2/h19,21H,3-18H2,1-2H3

Property Name	Value
Molecular Formula	C20H40O3
Molecular Weight	328.3
AlogP	5.64
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	46.53
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H40O3

Molecular Weight

328.3

AlogP

5.64

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

46.53

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	89163-35-9
NORMAN SUSDAT
PubChem	3021413

Resources

Reference

CAS NUMBER

89163-35-9

NORMAN SUSDAT

PubChem

3021413

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

METHYL (HYDROXYMETHYL)OCTADECANOATE

Structure

Physicochemical Descriptors

Cross References