EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K7O76887AP
EPA CompTox	DTXSID90858779

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K7O76887AP

EPA CompTox

DTXSID90858779


InChI Key	BSZNKPSUDHKEJN-UHFFFAOYSA-N
Smiles	CCCCCCCCCc1cccc(OCCCOCCOCCOCCOCCOCCOCCOCCOCCOCO)c1
InChI	InChI=1S/C35H64O11/c1-2-3-4-5-6-7-8-11-34-12-9-13-35(32-34)46-15-10-14-37-16-17-38-18-19-39-20-21-40-22-23-41-24-25-42-26-27-43-28-29-44-30-31-45-33-36/h9,12-13,32,36H,2-8,10-11,14-31,33H2,1H3

InChI Key

BSZNKPSUDHKEJN-UHFFFAOYSA-N

Smiles

CCCCCCCCCc1cccc(OCCCOCCOCCOCCOCCOCCOCCOCCOCCOCO)c1

InChI

InChI=1S/C35H64O11/c1-2-3-4-5-6-7-8-11-34-12-9-13-35(32-34)46-15-10-14-37-16-17-38-18-19-39-20-21-40-22-23-41-24-25-42-26-27-43-28-29-44-30-31-45-33-36/h9,12-13,32,36H,2-8,10-11,14-31,33H2,1H3

Property Name	Value
Molecular Formula	C35H64O11
Molecular Weight	660.44
AlogP	4.85
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	38.0
Polar Surface Area	112.53
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C35H64O11

Molecular Weight

660.44

AlogP

4.85

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

38.0

Polar Surface Area

112.53

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	27177-08-8
NORMAN SUSDAT
FDA SRS	K7O76887AP
PubChem	117941
ChemSpider	105390.0

Resources

Reference

CAS NUMBER

27177-08-8

NORMAN SUSDAT

FDA SRS

K7O76887AP

PubChem

117941

ChemSpider

105390.0

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

POLYOXYETHYLENE(10) NONYLPHENOL ETHER

Structure

Physicochemical Descriptors

Cross References