1.0
2019-08-19 19:36:22 UTC
2020-04-06 23:42:03 UTC
FDB084412
3,5-Dihydroxyphenylpropionic acid
C9H10O4
182.175
182.057908802
3-(3,5-dihydroxyphenyl)propanoic acid
3-(3,5-dihydroxyphenyl)propanoic acid
OC(=O)CCC1=CC(O)=CC(O)=C1
InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)
ITPFIKQWNDGDLG-UHFFFAOYSA-N
belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
Phenylpropanoic acids
Organic compounds
Phenylpropanoids and polyketides
Phenylpropanoic acids
Aromatic homomonocyclic compounds
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
Benzene and substituted derivatives
Carbonyl compounds
Carboxylic acids
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Resorcinols
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
3-phenylpropanoic-acid
Aromatic homomonocyclic compound
Benzenoid
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Monocyclic benzene moiety
Organic oxide
Organic oxygen compound
Organooxygen compound
Phenol
Resorcinol
logp
0.99
logs
-1.77
solubility
3.08e+00 g/l
logp
1.45
pka_strongest_acidic
3.82
pka_strongest_basic
-5.7
iupac
3-(3,5-dihydroxyphenyl)propanoic acid
average_mass
182.175
mono_mass
182.057908802
smiles
OC(=O)CCC1=CC(O)=CC(O)=C1
formula
C9H10O4
inchi
InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)
inchikey
ITPFIKQWNDGDLG-UHFFFAOYSA-N
polar_surface_area
77.76
refractivity
45.93
polarizability
17.89
rotatable_bond_count
3
acceptor_count
4
donor_count
3
physiological_charge
-1
formal_charge
0
Specdb::MsIr
10768
Specdb::MsIr
10769
Specdb::MsIr
10770
Specdb::NmrOneD
71232
Specdb::NmrOneD
71233
Specdb::NmrOneD
71234
Specdb::NmrOneD
71235
Specdb::NmrOneD
71236
Specdb::NmrOneD
71237
Specdb::NmrOneD
71238
Specdb::NmrOneD
71239
Specdb::NmrOneD
71240
Specdb::NmrOneD
71241
Specdb::NmrOneD
71242
Specdb::NmrOneD
71243
Specdb::NmrOneD
71244
Specdb::NmrOneD
71245
Specdb::NmrOneD
71246
Specdb::NmrOneD
71247
Specdb::NmrOneD
71248
Specdb::NmrOneD
71249
Specdb::NmrOneD
71250
Specdb::NmrOneD
71251
Specdb::CMs
5962
Specdb::CMs
51279
Specdb::CMs
174406
Specdb::MsMs
241342
Specdb::MsMs
241343
Specdb::MsMs
241344
Specdb::MsMs
243397
Specdb::MsMs
243398
Specdb::MsMs
243399
Specdb::MsMs
2472237
Specdb::MsMs
2472238
Specdb::MsMs
2472239
Specdb::MsMs
2489637
Specdb::MsMs
2489638
Specdb::MsMs
2489639
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823