EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4HC2WV5HGS
EPA CompTox	DTXSID0074637

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4HC2WV5HGS

EPA CompTox

DTXSID0074637


InChI Key	JFLVPDTYNNSVGH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCCC
InChI	InChI=1S/C26H52O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(27)30-25-24-29-23-22-28-21-6-4-2/h3-25H2,1-2H3

InChI Key

JFLVPDTYNNSVGH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCCC

InChI

InChI=1S/C26H52O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(27)30-25-24-29-23-22-28-21-6-4-2/h3-25H2,1-2H3

Property Name	Value
Molecular Formula	C26H52O4
Molecular Weight	428.39
AlogP	7.62
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	25.0
Polar Surface Area	44.76
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H52O4

Molecular Weight

428.39

AlogP

7.62

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

25.0

Polar Surface Area

44.76

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	93894-13-4
NORMAN SUSDAT
FDA SRS	4HC2WV5HGS
PubChem	3022830
ChemSpider	2289230.0

Resources

Reference

CAS NUMBER

93894-13-4

NORMAN SUSDAT

FDA SRS

4HC2WV5HGS

PubChem

3022830

ChemSpider

2289230.0

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...

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Last update: Monday, 3 November 2025

OCTADECANOIC ACID, 2-(2-BUTOXYETHOXY)ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References