EcoDrugPlus


Keyword(s):	Surfactants ; Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID101025240

Keyword(s):

Surfactants ; Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID101025240


InChI Key	WSHMHCPFFDEDHK-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI	InChI=1S/C38H78O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-40-19-21-42-23-25-44-27-29-46-31-33-48-35-37-50-38-36-49-34-32-47-30-28-45-26-24-43-22-20-41-18-16-39/h39H,2-38H2,1H3

InChI Key

WSHMHCPFFDEDHK-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C38H78O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-40-19-21-42-23-25-44-27-29-46-31-33-48-35-37-50-38-36-49-34-32-47-30-28-45-26-24-43-22-20-41-18-16-39/h39H,2-38H2,1H3

Property Name	Value
Molecular Formula	C38H78O12
Molecular Weight	726.55
AlogP	5.64
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	47.0
Polar Surface Area	121.76
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C38H78O12

Molecular Weight

726.55

AlogP

5.64

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

47.0

Polar Surface Area

121.76

Heavy Atoms

50.0

Resources	Reference
NORMAN SUSDAT
PubChem	86167325
ChemSpider	95565696.0

Resources

Reference

NORMAN SUSDAT

PubChem

86167325

ChemSpider

95565696.0

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

3,6,9,12,15,18,21,24,27,30,33-UNDECAOXANONATETRACONTAN-1-OL

Structure

Physicochemical Descriptors

Cross References