EcoDrugPlus


Keyword(s):	Surfactants ; Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID40872586

Keyword(s):

Surfactants ; Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID40872586


InChI Key	XXPRRHYTDCWGRP-UHFFFAOYSA-N
Smiles	CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1
InChI	InChI=1S/C31H56O9/c1-2-3-4-5-6-7-8-9-30-10-12-31(13-11-30)40-29-28-39-27-26-38-25-24-37-23-22-36-21-20-35-19-18-34-17-16-33-15-14-32/h10-13,32H,2-9,14-29H2,1H3

InChI Key

XXPRRHYTDCWGRP-UHFFFAOYSA-N

Smiles

CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1

InChI

InChI=1S/C31H56O9/c1-2-3-4-5-6-7-8-9-30-10-12-31(13-11-30)40-29-28-39-27-26-38-25-24-37-23-22-36-21-20-35-19-18-34-17-16-33-15-14-32/h10-13,32H,2-9,14-29H2,1H3

Property Name	Value
Molecular Formula	C31H56O9
Molecular Weight	572.39
AlogP	4.47
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	32.0
Polar Surface Area	94.07
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C31H56O9

Molecular Weight

572.39

AlogP

4.47

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

32.0

Polar Surface Area

94.07

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	41506-14-3
NORMAN SUSDAT
PubChem	72384
ChemSpider	65318.0

Resources

Reference

CAS NUMBER

41506-14-3

NORMAN SUSDAT

PubChem

72384

ChemSpider

65318.0

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

23-(4-NONYLPHENOXY)-3,6,9,12,15,18,21-HEPTAOXATRICOSAN-1-OL

Structure

Physicochemical Descriptors

Cross References