EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form

Keyword(s):

Surfactants

Molecule Category

Free-form


InChI Key	SEWZLZJZDRXAOC-UHFFFAOYSA-N
Smiles	O=C(OCC(COC(CCC1=CC=C(C=C1)O)=O)(COC(CCC2=CC=C(C=C2)O)=O)COC(CCC3=CC=C(C=C3)O)=O)CCC4=CC=C(C=C4)O
InChI	InChI=1S/C41H44O12/c42-33-13-1-29(2-14-33)9-21-37(46)50-25-41(26-51-38(47)22-10-30-3-15-34(43)16-4-30,27-52-39(48)23-11-31-5-17-35(44)18-6-31)28-53-40(49)24-12-32-7-19-36(45)20-8-32/h1-8,13-20,42-45H,9-12,21-28H2

InChI Key

SEWZLZJZDRXAOC-UHFFFAOYSA-N

Smiles

O=C(OCC(COC(CCC1=CC=C(C=C1)O)=O)(COC(CCC2=CC=C(C=C2)O)=O)COC(CCC3=CC=C(C=C3)O)=O)CCC4=CC=C(C=C4)O

InChI

InChI=1S/C41H44O12/c42-33-13-1-29(2-14-33)9-21-37(46)50-25-41(26-51-38(47)22-10-30-3-15-34(43)16-4-30,27-52-39(48)23-11-31-5-17-35(44)18-6-31)28-53-40(49)24-12-32-7-19-36(45)20-8-32/h1-8,13-20,42-45H,9-12,21-28H2

Property Name	Value
Molecular Formula	C41H44O12
Molecular Weight	728.28
AlogP	5.5
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	20.0
Polar Surface Area	186.12
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C41H44O12

Molecular Weight

728.28

AlogP

5.5

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

20.0

Polar Surface Area

186.12

Heavy Atoms

53.0

Resources	Reference
NORMAN SUSDAT
PubChem	21239860
ChemSpider	12998452.0

Resources

Reference

NORMAN SUSDAT

PubChem

21239860

ChemSpider

12998452.0

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

PENTAERYTHRITOL-TETRAKIS-PHENOL-PROPIONATE

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