EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OY671H06VI
EPA CompTox	DTXSID3061681

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OY671H06VI

EPA CompTox

DTXSID3061681


InChI Key	IKDHIMYPOLRLJB-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCCCCO
InChI	InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)25-21-18-17-20-23/h23H,2-21H2,1H3

InChI Key

IKDHIMYPOLRLJB-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCCCCO

InChI

InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)25-21-18-17-20-23/h23H,2-21H2,1H3

Property Name	Value
Molecular Formula	C22H44O3
Molecular Weight	356.33
AlogP	6.56
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	20.0
Polar Surface Area	46.53
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H44O3

Molecular Weight

356.33

AlogP

6.56

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

20.0

Polar Surface Area

46.53

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	1335-20-2
NORMAN SUSDAT
FDA SRS	OY671H06VI
PubChem	74009
ChemSpider	66633.0

Resources

Reference

CAS NUMBER

1335-20-2

NORMAN SUSDAT

FDA SRS

OY671H06VI

PubChem

74009

ChemSpider

66633.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

OCTADECANOIC ACID, MONOESTER WITH BUTANEDIOL

Structure

Physicochemical Descriptors

Cross References