EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID3027821

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID3027821


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


InChI Key	FFSJSGNXYKUSCQ-UHFFFAOYNA-N
Smiles	CC(C)C(OC(=O)c1ccccc1)C(C)(C)COC(=O)C(C)C
InChI	InChI=1S/C19H28O4/c1-13(2)16(19(5,6)12-22-17(20)14(3)4)23-18(21)15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3/t16-/m1/s1

InChI Key

FFSJSGNXYKUSCQ-UHFFFAOYNA-N

Smiles

CC(C)C(OC(=O)c1ccccc1)C(C)(C)COC(=O)C(C)C

InChI

InChI=1S/C19H28O4/c1-13(2)16(19(5,6)12-22-17(20)14(3)4)23-18(21)15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3/t16-/m1/s1

Property Name	Value
Molecular Formula	C19H28O4
Molecular Weight	320.2
AlogP	4.09
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	52.6
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H28O4

Molecular Weight

320.2

AlogP

4.09

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

7.0

Polar Surface Area

52.6

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	22527-63-5
NORMAN SUSDAT
PubChem	90798
ChemSpider	81982.0

Resources

Reference

CAS NUMBER

22527-63-5

NORMAN SUSDAT

PubChem

90798

ChemSpider

81982.0


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).

2,2,4-TRIMETHYL-1,3- PENTANEDIOL DIISOBUTYRATE

Structure

Physicochemical Descriptors

Cross References