EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


InChI Key	JKLYYAZFORVFMK-HRCGDSDKSA-N
Smiles	O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(O)CO)CCCCCCCC=CCCCCCCCC
InChI	InChI=1/C78H142O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(81)85-70-72(86-74(82)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)78(88-76(84)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)77(71(80)69-79)87-75(83)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h33-40,71-72,77-80H,5-32,41-70H2,1-4H3

InChI Key

JKLYYAZFORVFMK-HRCGDSDKSA-N

Smiles

O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(O)CO)CCCCCCCC=CCCCCCCCC

InChI

InChI=1/C78H142O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(81)85-70-72(86-74(82)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)78(88-76(84)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)77(71(80)69-79)87-75(83)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h33-40,71-72,77-80H,5-32,41-70H2,1-4H3

Property Name	Value
Molecular Formula	C78H142O10
Molecular Weight	1239.06
AlogP	22.77
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	69.0
Polar Surface Area	145.66
Heavy Atoms	88.0

Property Name

Value

Molecular Formula

C78H142O10

Molecular Weight

1239.06

AlogP

22.77

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

69.0

Polar Surface Area

145.66

Heavy Atoms

88.0

Resources	Reference
CAS NUMBER	52551-46-9
NORMAN SUSDAT
PubChem	85470753

Resources

Reference

CAS NUMBER

52551-46-9

NORMAN SUSDAT

PubChem

85470753

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

D-GLUCITOL TETRAOLEATE

Structure

Physicochemical Descriptors

Cross References