EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80206982

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80206982


InChI Key	BYQFTVWRCSHPFM-UHFFFAOYSA-N
Smiles	CC(C)CCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI	InChI=1S/C34H62O11/c1-32(2)8-4-3-5-9-33-10-6-7-11-34(33)45-31-30-44-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-18-38-17-16-37-15-14-36-13-12-35/h6-7,10-11,32,35H,3-5,8-9,12-31H2,1-2H3

InChI Key

BYQFTVWRCSHPFM-UHFFFAOYSA-N

Smiles

CC(C)CCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C34H62O11/c1-32(2)8-4-3-5-9-33-10-6-7-11-34(33)45-31-30-44-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-18-38-17-16-37-15-14-36-13-12-35/h6-7,10-11,32,35H,3-5,8-9,12-31H2,1-2H3

Property Name	Value
Molecular Formula	C34H62O11
Molecular Weight	646.43
AlogP	3.97
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	36.0
Polar Surface Area	112.53
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C34H62O11

Molecular Weight

646.43

AlogP

3.97

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

36.0

Polar Surface Area

112.53

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	58253-61-5
NORMAN SUSDAT
PubChem	6453588
ChemSpider	4955958.0

Resources

Reference

CAS NUMBER

58253-61-5

NORMAN SUSDAT

PubChem

6453588

ChemSpider

4955958.0

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

29-(ISOOCTYLPHENOXY)-3,6,9,12,15,18,21,24,27-NONAOXANONACOSANOL

Structure

Physicochemical Descriptors

Cross References