di(3-pyridyl) 5-(tert-butyl)isophthalate (CHEBI:228444)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:228444 - di(3-pyridyl) 5-(tert-butyl)isophthalate

Take structure to advanced search

ChEBI ID	CHEBI:228444
ChEBI Name	di(3-pyridyl) 5-(tert-butyl)isophthalate
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C22H20N2O4
Net Charge	0
Average Mass	376.412
Monoisotopic Mass	376.14231
SMILES	CC(C)(C)c1cc(C(=O)Oc2cccnc2)cc(C(=O)Oc2cccnc2)c1
InChI	InChI=1S/C22H20N2O4/c1-22(2,3)17-11-15(20(25)27-18-6-4-8-23-13-18)10-16(12-17)21(26)28-19-7-5-9-24-14-19/h4-14H,1-3H3
InChIKey	YSWGAOFCBWKMTL-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	urine (BTO:0001419)	MetaboLights (MTBLS8662)

Roles Classification

endocrine disruptor Any compound that can disrupt the functions of the endocrine (hormone) system

ChEBI Ontology

Outgoing Relation(s)
	di(3-pyridyl) 5-(tert-butyl)isophthalate (CHEBI:228444) is a phthalate ester (CHEBI:35484)

IUPAC Name
dipyridin-3-yl 5-tert-butylbenzene-1,3-dicarboxylate

Manual Xrefs	Databases
2079719	ChemSpider