EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Plastic additives ; Surfactants ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID7029299

Keyword(s):

Drinking Water Chemicals ; Plastic additives ; Surfactants ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID7029299


InChI Key	PSEGVHKUPXNGGJ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOCC[O]
InChI	InChI=1S/C20H41O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h2-20H2,1H3

InChI Key

PSEGVHKUPXNGGJ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOCC[O]

InChI

InChI=1S/C20H41O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h2-20H2,1H3

Property Name	Value
Molecular Formula	C20H41O2
Molecular Weight	313.31
AlogP	6.7
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	19.0
Polar Surface Area	29.13
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H41O2

Molecular Weight

313.31

AlogP

6.7

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

19.0

Polar Surface Area

29.13

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	9005-00-9
NORMAN SUSDAT
PubChem	3032547

Resources

Reference

CAS NUMBER

9005-00-9

NORMAN SUSDAT

PubChem

3032547

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 MONOOCTADECYL ETHER

Structure

Physicochemical Descriptors

Cross References