EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	5759J47SAM

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

5759J47SAM


InChI Key	BKZCZANSHGDPSH-UHFFFAOYSA-N
Smiles	O=C(OCC(O)COCC(O)CO)CCCCCCCC=CCCCCCCCC
InChI	InChI=1/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3

InChI Key

BKZCZANSHGDPSH-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3

Property Name	Value
Molecular Formula	C24H46O6
Molecular Weight	430.33
AlogP	4.3
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	22.0
Polar Surface Area	96.22
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H46O6

Molecular Weight

430.33

AlogP

4.3

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

22.0

Polar Surface Area

96.22

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	49553-76-6
NORMAN SUSDAT
FDA SRS	5759J47SAM
PubChem	53425003

Resources

Reference

CAS NUMBER

49553-76-6

NORMAN SUSDAT

FDA SRS

5759J47SAM

PubChem

53425003

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

DIGLYCERYL MONOOLEATE

Structure

Physicochemical Descriptors

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