1.0
2010-04-08 22:04:45 UTC
2019-11-26 02:55:36 UTC
FDB000894
Acetylsalicylic acid
Constituent of Glycyrrhiza glabra variety typica (licorice) roots. Acetylsalicylic acid is found in herbs and spices.
2-(ACETYLOXY)benzoate
2-(ACETYLOXY)benzoIC ACID
2-Acetoxybenzenecarboxylate
2-Acetoxybenzenecarboxylic acid
2-Acetoxybenzoate
2-Acetoxybenzoic acid
2-Acetyloxybenzoic acid, 9CI
2-Carboxyphenyl acetate
Acenterine
Acetard
Aceticyl
Acetonyl
Acetophen
Acetosal
Acetosalin
Acetylin
Acetylsalicylate
Acetylsalicylic acid
Acetylsalicylsaeure
Acetyonyl
Acetysal
Acetysalicylic acid
Acide 2-(acetyloxy)benzoique
Acide acetylsalicylique
Acido acetilsalicilico
Acidum acetylsalicylicum
Acylpyrin
Asatard
Aspergum
Aspirdrops
Aspirin
Aspirin, BAN, USAN
Azetylsalizylsaeure
Benaspir
Bialpirinia
Bufferin
Cardioaspirina
Easprin
Ecolen
Ecotrin
Empirin
Endosprin
Endydol
O-(Acetyloxy)benzoate
O-(Acetyloxy)benzoic acid
O-Acetoxybenzoate
o-Acetoxybenzoic acid
O-Acetylsalicylate
o-Acetylsalicylic acid
o-Carboxyphenyl acetate
O-Carboxyphenyl acetic acid
Persistin
Pharmacin
Polopiryna
Premaspin
Rheumintabletten
Rhodine
Salcetogen
Saletin
Salicylate acetate
Salicylic acid acetate
Salicylic acid acetate, 8CI
Salicylic acid acetic acid
Salospir
Solprin
Solprin acid
Solpyron
Tasprin
Temperal
Toldex
Triaminicin
C9H8O4
180.1574
180.042258744
2-(acetyloxy)benzoic acid
aspirin
50-78-2
CC(=O)OC1=CC=CC=C1C(O)=O
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
BSYNRYMUTXBXSQ-UHFFFAOYSA-N
belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid.
Acylsalicylic acids
Organic compounds
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Aromatic homomonocyclic compounds
Benzoic acids
Benzoyl derivatives
Carbonyl compounds
Carboxylic acid esters
Carboxylic acids
Dicarboxylic acids and derivatives
Hydrocarbon derivatives
Organic oxides
Phenol esters
Phenoxy compounds
Acylsalicylic acid
Aromatic homomonocyclic compound
Benzoic acid
Benzoyl
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Carboxylic acid ester
Dicarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Phenol ester
Phenoxy compound
acetate ester
benzoic acids
salicylates
Solid
logp
1.43
logs
-2.09
solubility
1.46e+00 g/l
melting_point
Fp 118°
logp
1.24
pka_strongest_acidic
3.41
pka_strongest_basic
-7.1
iupac
2-(acetyloxy)benzoic acid
average_mass
180.1574
mono_mass
180.042258744
smiles
CC(=O)OC1=CC=CC=C1C(O)=O
formula
C9H8O4
inchi
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
inchikey
BSYNRYMUTXBXSQ-UHFFFAOYSA-N
polar_surface_area
63.6
refractivity
44.45
polarizability
17.1
rotatable_bond_count
3
acceptor_count
3
donor_count
1
physiological_charge
-1
formal_charge
0
Acetylsalicylic Acid Pathway
SMP00083
Specdb::EiMs
628
Specdb::NmrOneD
1776
Specdb::NmrOneD
2407
Specdb::NmrOneD
3097
Specdb::NmrTwoD
1716
Specdb::MsIr
1429
Specdb::MsIr
1430
Specdb::MsIr
1431
Specdb::CMs
786
Specdb::CMs
1003
Specdb::CMs
7757
Specdb::CMs
27401
Specdb::CMs
27421
Specdb::CMs
30117
Specdb::CMs
30469
Specdb::CMs
31361
Specdb::CMs
32298
Specdb::CMs
38166
Specdb::CMs
161455
Specdb::MsMs
1777
Specdb::MsMs
1778
Specdb::MsMs
1779
Specdb::MsMs
5543
Specdb::MsMs
5544
Specdb::MsMs
255762
Specdb::MsMs
255763
Specdb::MsMs
255764
Specdb::MsMs
275703
Specdb::MsMs
275704
Specdb::MsMs
275705
Specdb::MsMs
436679
Specdb::MsMs
436680
Specdb::MsMs
436681
Specdb::MsMs
436682
Specdb::MsMs
436683
Specdb::MsMs
436684
Specdb::MsMs
436685
Specdb::MsMs
436686
Specdb::MsMs
436687
Specdb::MsMs
444374
Specdb::MsMs
444375
Specdb::MsMs
444376
Specdb::MsMs
444377
Specdb::MsMs
444378
HMDB01879
15365
AIN
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Herbs and Spices
Unknown
generic