Met004969: Di(ethylhexyl) phthalate
Metabolite Information
Name
Di(ethylhexyl) phthalate
IUPAC Name
bis(2-ethylhexyl) benzene-1,2-dicarboxylate
Molecular Formula
C24H38O4
Molecular Weight
390.6
Exact Mass
390.2770097
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
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
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Benzenoids
Class:
Benzene and substituted derivatives
Subclass:
Benzoic acids and derivatives
Crops containing this metabolite
avocado
blueberry
broad_bean
broccoli
cabbage
carrot
cauliflower
cucumber
eggplant
garlic
ginger
kiwifruit
onion
papaya
perilla
potato
tomato
turnip
yam
blueberry
broad_bean
broccoli
cabbage
carrot
cauliflower
cucumber
eggplant
garlic
ginger
kiwifruit
onion
papaya
perilla
potato
tomato
turnip
yam
Metabolite Spectrum Accession Label
AVO00298p
BLU00310p
BROB00047p
BROB00066p
BROC00213p
CAB00276p
CAR00001p
CAR00115p
CAR00130p
CAR00185p
CAR00227p
CAR00263p
CAR00322p
CAU00165p
CUC00188p
CUC00271p
CUC00417p
EGG00181p
EGG00279p
EGG00416p
EGG00649p
GAR00037p
GIN00492p
GIN01183p
GIN01229p
KIW00232p
ONI00121p
ONI00293p
ONI00480p
ONI00491p
ONI00510p
PAP00060p
PAP00115p
PAP00162p
PAP00175p
PAP00176p
PAP00288p
PAP00316p
PAP00352p
PAP00354p
PAP00380p
PAP00393p
PAP00397p
PER01022p
POT00074p
POT00081p
POT00095p
POT00120p
POT00166p
POT00180p
POT00213p
POT00393p
TOM00044p
TOM00086p
TOM00299p
TOM00356p
TOM00482p
TOM00753p
TUR00019p
TUR00023p
TUR00304p
TUR00433p
YAM00117p
YAM00283p
BLU00310p
BROB00047p
BROB00066p
BROC00213p
CAB00276p
CAR00001p
CAR00115p
CAR00130p
CAR00185p
CAR00227p
CAR00263p
CAR00322p
CAU00165p
CUC00188p
CUC00271p
CUC00417p
EGG00181p
EGG00279p
EGG00416p
EGG00649p
GAR00037p
GIN00492p
GIN01183p
GIN01229p
KIW00232p
ONI00121p
ONI00293p
ONI00480p
ONI00491p
ONI00510p
PAP00060p
PAP00115p
PAP00162p
PAP00175p
PAP00176p
PAP00288p
PAP00316p
PAP00352p
PAP00354p
PAP00380p
PAP00393p
PAP00397p
PER01022p
POT00074p
POT00081p
POT00095p
POT00120p
POT00166p
POT00180p
POT00213p
POT00393p
TOM00044p
TOM00086p
TOM00299p
TOM00356p
TOM00482p
TOM00753p
TUR00019p
TUR00023p
TUR00304p
TUR00433p
YAM00117p
YAM00283p