EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID40925748

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID40925748


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


InChI Key	OLJPONGLJSZZMI-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCOC(=O)C1=CC(C(=O)OCCCCCC(C)C)=C(C=C1)C(=O)OCCCCCC(C)C
InChI	InChI=1S/C35H58O6/c1-27(2)18-12-8-7-9-15-23-39-33(36)30-21-22-31(34(37)40-24-16-10-13-19-28(3)4)32(26-30)35(38)41-25-17-11-14-20-29(5)6/h21-22,26-29H,7-20,23-25H2,1-6H3

InChI Key

OLJPONGLJSZZMI-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCOC(=O)C1=CC(C(=O)OCCCCCC(C)C)=C(C=C1)C(=O)OCCCCCC(C)C

InChI

InChI=1S/C35H58O6/c1-27(2)18-12-8-7-9-15-23-39-33(36)30-21-22-31(34(37)40-24-16-10-13-19-28(3)4)32(26-30)35(38)41-25-17-11-14-20-29(5)6/h21-22,26-29H,7-20,23-25H2,1-6H3

Property Name	Value
Molecular Formula	C35H58O6
Molecular Weight	574.42
AlogP	9.59
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	23.0
Polar Surface Area	78.9
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C35H58O6

Molecular Weight

574.42

AlogP

9.59

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

23.0

Polar Surface Area

78.9

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	12694-45-0
NORMAN SUSDAT
PubChem	44148161

Resources

Reference

CAS NUMBER

12694-45-0

NORMAN SUSDAT

PubChem

44148161


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).

1,2,4-BENZENETRICARBOXYLIC ACID, ISODECYL DIISOOCTYL ESTER

Structure

Physicochemical Descriptors

Cross References