EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	67FQ8VV2L3
EPA CompTox	DTXSID40169524

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

67FQ8VV2L3

EPA CompTox

DTXSID40169524


InChI Key	BDXAHSJUDUZLDU-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCC(=O)OC
InChI	InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-2/h3-19H2,1-2H3

InChI Key

BDXAHSJUDUZLDU-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCC(=O)OC

InChI

InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-2/h3-19H2,1-2H3

Property Name	Value
Molecular Formula	C20H40O2
Molecular Weight	312.3
AlogP	6.81
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	26.3
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H40O2

Molecular Weight

312.3

AlogP

6.81

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

26.3

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	1731-94-8
NORMAN SUSDAT
FDA SRS	67FQ8VV2L3
PubChem	15610
ChemSpider	14850.0

Resources

Reference

CAS NUMBER

1731-94-8

NORMAN SUSDAT

FDA SRS

67FQ8VV2L3

PubChem

15610

ChemSpider

14850.0

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

METHYL NONADECAN-1-OATE

Structure

Physicochemical Descriptors

Cross References