EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	XRQ165498B

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

XRQ165498B


InChI Key	SJLAFUFWXUJDDR-KTKRTIGZSA-N
Smiles	CCCCCCCC/C=CCCCCCCCC(=O)OCC(COCC(COCC(CO)O)O)O
InChI	InChI=1S/C27H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)35-23-26(31)22-34-21-25(30)20-33-19-24(29)18-28/h9-10,24-26,28-31H,2-8,11-23H2,1H3/b10-9-

InChI Key

SJLAFUFWXUJDDR-KTKRTIGZSA-N

Smiles

CCCCCCCC/C=CCCCCCCCC(=O)OCC(COCC(COCC(CO)O)O)O

InChI

InChI=1S/C27H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)35-23-26(31)22-34-21-25(30)20-33-19-24(29)18-28/h9-10,24-26,28-31H,2-8,11-23H2,1H3/b10-9-

Property Name	Value
Molecular Formula	C27H52O8
Molecular Weight	504.37
AlogP	3.68
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	26.0
Polar Surface Area	125.68
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C27H52O8

Molecular Weight

504.37

AlogP

3.68

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

26.0

Polar Surface Area

125.68

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	33940-98-6
NORMAN SUSDAT
FDA SRS	XRQ165498B
PubChem	10278895

Resources

Reference

CAS NUMBER

33940-98-6

NORMAN SUSDAT

FDA SRS

XRQ165498B

PubChem

10278895

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

9-OCTADECENOIC ACID (Z)-, MONOESTER WITH TRIGLYCEROL

Structure

Physicochemical Descriptors

Cross References