EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
EPA CompTox	DTXSID70855105

Keyword(s):

Surfactants

Molecule Category

Free-form

EPA CompTox

DTXSID70855105


InChI Key	LAHYRVKTBDEJGJ-UHFFFAOYSA-N
Smiles	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C42H86O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-44-21-23-46-25-27-48-29-31-50-33-35-52-37-39-54-41-42-55-40-38-53-36-34-51-32-30-49-28-26-47-24-22-45-20-18-43/h43H,2-42H2,1H3

InChI Key

LAHYRVKTBDEJGJ-UHFFFAOYSA-N

Smiles

OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C42H86O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-44-21-23-46-25-27-48-29-31-50-33-35-52-37-39-54-41-42-55-40-38-53-36-34-51-32-30-49-28-26-47-24-22-45-20-18-43/h43H,2-42H2,1H3

Property Name	Value
Molecular Formula	C42H86O13
Molecular Weight	798.61
AlogP	6.44
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	52.0
Polar Surface Area	130.99
Heavy Atoms	55.0

Property Name

Value

Molecular Formula

C42H86O13

Molecular Weight

798.61

AlogP

6.44

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

52.0

Polar Surface Area

130.99

Heavy Atoms

55.0

Resources	Reference
CAS NUMBER	13149-85-4
NORMAN SUSDAT
PubChem	71446675
ChemSpider	57509503.0

Resources

Reference

CAS NUMBER

13149-85-4

NORMAN SUSDAT

PubChem

71446675

ChemSpider

57509503.0

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

C18 ALCOHOL, PREDOMINATELY LINEAR, 12 EO

Structure

Physicochemical Descriptors

Cross References