EcoDrugPlus


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

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	OPDNNKCDHDLBCJ-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)OC(=O)CCCCCCCC(=O)OC2=CC=CC=C2
InChI	InChI=1S/C21H24O4/c22-20(24-18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(23)25-19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2

InChI Key

OPDNNKCDHDLBCJ-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)OC(=O)CCCCCCCC(=O)OC2=CC=CC=C2

InChI

InChI=1S/C21H24O4/c22-20(24-18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(23)25-19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2

Property Name	Value
Molecular Formula	C21H24O4
Molecular Weight	340.17
AlogP	4.93
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	52.6
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H24O4

Molecular Weight

340.17

AlogP

4.93

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

10.0

Polar Surface Area

52.6

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	4080-88-0
NORMAN SUSDAT
PubChem	18428919

Resources

Reference

CAS NUMBER

4080-88-0

NORMAN SUSDAT

PubChem

18428919


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

AZELAIC ACID, DIPHENYLESTER

Structure

Physicochemical Descriptors

Cross References