EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID40891257

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID40891257


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


InChI Key	XANWHXYTNWDVPG-UHFFFAOYSA-N
Smiles	O=C(OCCCCCCCC)C1=CC=C(C(=O)OCCCCCCCCCC)C(=C1)C(=O)OCCCCCCCCCC
InChI	InChI=1/C37H62O6/c1-4-7-10-13-16-18-21-24-29-42-36(39)33-27-26-32(35(38)41-28-23-20-15-12-9-6-3)31-34(33)37(40)43-30-25-22-19-17-14-11-8-5-2/h26-27,31H,4-25,28-30H2,1-3H3

InChI Key

XANWHXYTNWDVPG-UHFFFAOYSA-N

Smiles

O=C(OCCCCCCCC)C1=CC=C(C(=O)OCCCCCCCCCC)C(=C1)C(=O)OCCCCCCCCCC

InChI

InChI=1/C37H62O6/c1-4-7-10-13-16-18-21-24-29-42-36(39)33-27-26-32(35(38)41-28-23-20-15-12-9-6-3)31-34(33)37(40)43-30-25-22-19-17-14-11-8-5-2/h26-27,31H,4-25,28-30H2,1-3H3

Property Name	Value
Molecular Formula	C37H62O6
Molecular Weight	602.45
AlogP	10.8
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	28.0
Polar Surface Area	78.9
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C37H62O6

Molecular Weight

602.45

AlogP

10.8

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

28.0

Polar Surface Area

78.9

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	84864-66-4
NORMAN SUSDAT
PubChem	3020186

Resources

Reference

CAS NUMBER

84864-66-4

NORMAN SUSDAT

PubChem

3020186


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-DIDECYL 4-OCTYL BENZENE-1,2,4-TRICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References