EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N50538N1SO
EPA CompTox	DTXSID5067055

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N50538N1SO

EPA CompTox

DTXSID5067055


InChI Key	NKSZWBYBTXAALC-UHFFFAOYSA-N
Smiles	CCCCCCCCC=CCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCC=CCCCCCCCC
InChI	InChI=1S/C42H78O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(44)46-38-42(6-3,37-43)39-47-41(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,43H,4-18,23-39H2,1-3H3

InChI Key

NKSZWBYBTXAALC-UHFFFAOYSA-N

Smiles

CCCCCCCCC=CCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCC=CCCCCCCCC

InChI

InChI=1S/C42H78O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(44)46-38-42(6-3,37-43)39-47-41(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,43H,4-18,23-39H2,1-3H3

Property Name	Value
Molecular Formula	C42H78O5
Molecular Weight	662.58
AlogP	12.54
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	36.0
Polar Surface Area	72.83
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C42H78O5

Molecular Weight

662.58

AlogP

12.54

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

36.0

Polar Surface Area

72.83

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	25111-05-1
NORMAN SUSDAT
FDA SRS	N50538N1SO
PubChem	90719
ChemSpider	4941184.0

Resources

Reference

CAS NUMBER

25111-05-1

NORMAN SUSDAT

FDA SRS

N50538N1SO

PubChem

90719

ChemSpider

4941184.0

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

9-OCTADECENOIC ACID (9Z)-, 2-ETHYL-2-(HYDROXYMETHYL)-1,3-PROPANEDIYL ESTER

Structure

Physicochemical Descriptors

Cross References