MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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bis(2-ethylhexyl)phthalate

	Properties	Image
MNX_ID	MNXM4490
reference	chebi:17747
formula	C₂₄H₃₈O₄
global charge	0
mol weight	390.564
InChIKey	BJQHLKABXJIVAM-UHFFFAOYSA-N
InChI	InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
SMILES	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC

MNX internals

InChI (mnx)	InChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19?,20?
SMILES (mnx)	[CH3:1][CH2:5][CH2:9][CH2:13][CH:19]([CH2:7][CH3:3])[CH2:17][O:27][C:23]([C:21]1=[CH:15][CH:11]=[CH:12][CH:16]=[C:22]1[C:24](=[O:26])[O:28][CH2:18][CH:20]([CH2:8][CH3:4])[CH2:14][CH2:10][CH2:6][CH3:2])=[O:25]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:17747 chebi:17747 BJQHLKABXJIVAM-UHFFFAOYSA-N	bis(2-ethylhexyl)phthalate 1,2-Benzenedicarboxylic acid bis(2-ethylhexyl) ester 2-Ethylhexyl phthalate Bis(2-ethylhexyl) o-phthalate Bis(2-ethylhexyl)phthalate Bis(ethylhexyl) phthalate DEHP Di(2-ethylhexyl) o-phthalate Di(2-ethylhexyl)orthophthalate Di(2-ethylhexyl)phthalate Di(ethylhexyl) phthalate Di-sec-octyl phthalate Diethylhexyl phthalate Dioctyl phthalate Octyl phthalate Phthalic acid bis(2-ethylhexyl) ester Phthalic acid di(2-ethylhexyl) ester bis(2-ethylhexyl) benzene-1,2-dicarboxylate bis(2-ethylhexyl) phthalate di-iso-Octyl phthalate
hmdb:HMDB0249243 BJQHLKABXJIVAM-UHFFFAOYSA-N	Bis(2-ethylhexyl) phthalate 1,2-Benzenedicarboxylate bis(2-ethylhexyl) ester 1,2-Benzenedicarboxylic acid bis(2-ethylhexyl) ester 1,2-bis(2-ethylhexyl) benzene-1,2-dicarboxylate 2-Ethylhexyl phthalate 2-Ethylhexyl phthalic acid Bis(2-ethylhexyl) O-phthalate Bis(2-ethylhexyl) O-phthalic acid Bis(2-ethylhexyl)phthalate Bis(2-ethylhexyl)phthalic acid Bis(ethylhexyl) phthalate Bis(ethylhexyl) phthalic acid DEHP Di 2 ethylhexylphthalate Di(2-ethylhexyl) O-phthalate Di(2-ethylhexyl) O-phthalic acid Di(2-ethylhexyl)orthophthalate Di(2-ethylhexyl)orthophthalic acid Di(2-ethylhexyl)phthalic acid Di(ethylhexyl) phthalate Di(ethylhexyl) phthalic acid Di-2-ethylhexylphthalate Di-iso-octyl phthalate Di-iso-octyl phthalic acid Di-sec-octyl phthalate Di-sec-octyl phthalic acid Diethylhexyl phthalate Diethylhexyl phthalic acid Dioctyl phthalate Dioctyl phthalic acid Octyl phthalate Octyl phthalic acid Phthalate bis(2-ethylhexyl) ester Phthalate di(2-ethylhexyl) ester Phthalate, diethylhexyl Phthalate, dioctyl Phthalic acid bis(2-ethylhexyl) ester Phthalic acid di(2-ethylhexyl) ester etalon
kegg.compound:C03690 keggC:C03690 BJQHLKABXJIVAM-UHFFFAOYSA-N	Bis(2-ethylhexyl)phthalate DEHP Di(2-ethylhexyl)phthalate Dioctyl phthalate
seed.compound:cpd02318 seedM:cpd02318 BJQHLKABXJIVAM-UHFFFAOYSA-N	Dioctyl phthalate Bis(2-ethylhexyl)phthalate DEHP Di(2-ethylhexyl)phthalate bis(2-ethylhexyl) 1, 2-benzenedicarboxylate bis(2-ethylhexyl)phthalate bis(ethylhexyl) phthalate di(2-ethylhexyl)phthalate di-sec-octyl phthalate dioctyl o-benzenedicarboxylate dioctyl phthalate o-benzenedicarboxylic acid, dioctyl ester
metacyc.compound:BIS2-ETHYLHEXYLPHTHALATE metacycM:BIS2-ETHYLHEXYLPHTHALATE BJQHLKABXJIVAM-UHFFFAOYSA-N	bis(2-ethylhexyl)phthalate bis(2-ethylhexyl) 1, 2-benzenedicarboxylate bis(ethylhexyl) phthalate di(2-ethylhexyl)phthalate di-sec-octyl phthalate dioctyl o-benzenedicarboxylate dioctyl phthalate o-benzenedicarboxylic acid, dioctyl ester
envipath:...82957cf8db75 envipathM:...82957cf8db75 BJQHLKABXJIVAM-UHFFFAOYSA-N	compound 0062511
chebi:13911 chebi:22889 chebi:3116 keggC:M_C03690 seedM:M_cpd02318	secondary/obsolete/fantasy identifier