EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00967563

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00967563


InChI Key	IYOVNRHKIGBOOO-UHFFFAOYSA-N
Smiles	OCCOCCOCCOCCOCCOC1=CC=C(C=C1)CCCCCC(C)C
InChI	InChI=1/C24H42O6/c1-22(2)6-4-3-5-7-23-8-10-24(11-9-23)30-21-20-29-19-18-28-17-16-27-15-14-26-13-12-25/h8-11,22,25H,3-7,12-21H2,1-2H3

InChI Key

IYOVNRHKIGBOOO-UHFFFAOYSA-N

Smiles

OCCOCCOCCOCCOCCOC1=CC=C(C=C1)CCCCCC(C)C

InChI

InChI=1/C24H42O6/c1-22(2)6-4-3-5-7-23-8-10-24(11-9-23)30-21-20-29-19-18-28-17-16-27-15-14-26-13-12-25/h8-11,22,25H,3-7,12-21H2,1-2H3

Property Name	Value
Molecular Formula	C24H42O6
Molecular Weight	426.3
AlogP	3.88
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	21.0
Polar Surface Area	66.38
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H42O6

Molecular Weight

426.3

AlogP

3.88

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

21.0

Polar Surface Area

66.38

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	53061-21-5
NORMAN SUSDAT
PubChem	104399

Resources

Reference

CAS NUMBER

53061-21-5

NORMAN SUSDAT

PubChem

104399

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

14-(P-ISOOCTYLPHENOXY)-3,6,9,12-TETRAOXATETRADECAN-1-OL

Structure

Physicochemical Descriptors

Cross References