EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form

Keyword(s):

Surfactants

Molecule Category

Free-form


InChI Key	DFFCRRUXWQLDPD-UHFFFAOYSA-N
Smiles	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC
InChI	InChI=1S/C49H100O19/c1-2-3-4-5-6-7-8-9-10-11-12-14-51-16-18-53-20-22-55-24-26-57-28-30-59-32-34-61-36-38-63-40-42-65-44-46-67-48-49-68-47-45-66-43-41-64-39-37-62-35-33-60-31-29-58-27-25-56-23-21-54-19-17-52-15-13-50/h50H,2-49H2,1H3

InChI Key

DFFCRRUXWQLDPD-UHFFFAOYSA-N

Smiles

OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC

InChI

InChI=1S/C49H100O19/c1-2-3-4-5-6-7-8-9-10-11-12-14-51-16-18-53-20-22-55-24-26-57-28-30-59-32-34-61-36-38-63-40-42-65-44-46-67-48-49-68-47-45-66-43-41-64-39-37-62-35-33-60-31-29-58-27-25-56-23-21-54-19-17-52-15-13-50/h50H,2-49H2,1H3

Property Name	Value
Molecular Formula	C49H100O19
Molecular Weight	992.69
AlogP	4.59
Hydrogen Bond Acceptor	19.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	65.0
Polar Surface Area	186.37
Heavy Atoms	68.0

Property Name

Value

Molecular Formula

C49H100O19

Molecular Weight

992.69

AlogP

4.59

Hydrogen Bond Acceptor

19.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

65.0

Polar Surface Area

186.37

Heavy Atoms

68.0

Resources	Reference
NORMAN SUSDAT
PubChem	14973991

Resources

Reference

NORMAN SUSDAT

PubChem

14973991

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...

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Last update: Monday, 3 November 2025

C13 ALCOHOL, PREDOMINATELY LINEAR 18 EO

Structure

Physicochemical Descriptors

Cross References