UCSF

ZINC00000053

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 13 Yes

Other Names:

"Acetylsalicylic acid, 99%"

'DL-''Lysine acetylsalicylate'

(S)-2-Amino-5-guanidinopentanoic acid compound with 2-acetoxybenzoic acid (1:1)

(S)-2-Amino-5-guanidinopentanoicacidcompoundwith2-acetoxybenzoicacid(1:1)

1,1-Dimethyl-2-propynylamine acetyl salicylate; 2-Methyl-3-butyn-2-amine 2-(acetyloxy)benzoate; 3-Butyn-2-amine, 2-methyl-, 2-(acetyloxy)benzoate; Acetyl salicylate de dimethyl-1,1-propyn-2-ylamine [French]; Benzoic acid, 2-(acetyloxy)-, compd. with 2-met

1-Deoxy-1-(methylamino)-D-glucitol 2-(acetyloxy)benzoate (salt); Acetyl salicylate de N-methylglucamine [French]; D-Glucitol, 1-deoxy-1-(methylamino)-, 2-(acetyloxy)benzoate (salt); F 1832; LS-71348; N-Methylglucamine acetylsalicylate

132-49-0; Aspirin magnesium salt; D07581; Mobidin (TN)

2-(Acetyloxy)benzoate; 2-(Acetyloxy)benzoic acid; 2-Acetoxybenzenecarboxylic acid; 2-Acetoxybenzoate; 2-Acetoxybenzoic acid; 2-Carboxyphenyl acetate; Acenterine; Acetard; Aceticyl; Acetol; Acetonyl; Acetophen; Acetosal; Acetosalin; Acetylin; Acetylsalicyl

2-(Acetyloxy)benzoate;2-(Acetyloxy)benzoic acid;2-Acetoxybenzenecarboxylic acid;2-Acetoxybenzoate;2-Acetoxybenzoic acid;2-Carboxyphenyl acetate;Acenterine;Acetard;Aceticyl;Acetol;Acetonyl;Acetophen;Acetosal;Acetosalin;Acetylin;Acetylsalicylate;Acetylsalic

2-(acetyloxy)benzoic acid

2-(Acetyloxy)benzoic acid; 2-Acetoxybenzoic acid; 2-Carboxyphenyl acetate; 8-HOUR BAYER; A.S.A; A.S.A. and Codeine Compound; A.S.A. empirin; AC 5230; ACETAMINOPHEN, ASPIRIN AND CAFFEINE; ACETAMINOPHEN, ASPIRIN, AND CODEINE PHOSPHATE; AGGRENOX; AI3-02956

2-Acetoxybenzenecarboxylic acid

2-Acetoxybenzenecarboxylic acid; 50-78-2; Acetylsalicylate; Acetylsalicylic acid; Aspirin; C01405

2-Acetoxybenzenecarboxylic acid; 50-78-2; Acetylsalicylate; Acetylsalicylic acid; CPD-524; aspirin

2-Acetoxybenzoic acid

2-Carboxyphenyl acetate

493-53-8; Aspirin sodium; Catalgine (TN); D07582; Sodium acetylsalicylate

50-78-2; Acetylsalicylic acid; Aspalon (JAN); Aspirin (JP16/USP); D00109; Easprin (TN)

8-hour bayer

A.S.A.

A.S.A. Empirin

Acenterine

Acesal

Acetal

Aceticyl

Acetilsalicilico

Acetilum acidulatum

Acetisal

Acetol

Acetonyl

Acetophen

Acetosal

Acetosalic Acid

Acetosalin

Acetoxybenzoic acid

Acetyl salicylate lysine; Acetylsalicylic acid lysine salt; Asl; Aspegic; Aspirin DL-lysine; Aspirin DL-lysine [JAN]; Aspisol; Asprin DL-Lysine; C9H8O4.C6H14N2O2; D,L-lysine, 2-(acetyloxy)benzoate; DL-Lysine acetylsalicylate; DL-Lysine acetylsalicylic aci

Acetylin

Acetylsal

Acetylsalicylate

Acetylsalicylic Acid

Acetylsalicylic acid sodium salt; Acetylsalicylsaeure natriumsalz [German]; Aspirin sodium; Aspirin-natrium [German]; EINECS 207-777-7; LS-144217; O-Acetylsalicylic acid, sodium salt; Salicylic acid, acetate, sodium salt; Sodium O-acetylsalicylate; Sodium

Acetylsalicylic acid, 99%

Acetylsalicylic acid;Aspirin

AcetylsalicylicAcid

Acetylsalicylsaure (GERMAN)

Acetysalicylic acid

Acide acetylsalicylique (FRENCH)

acide acetylsalicylique; acido acetilsalicilico; acidum acetylsalicylicum

Acido acetilsalicilico

Acido O-acetil-benzoico

Acidum acetylsalicylicum

Acimetten

Acisal

ACYLPIRIN

Acylpyrin

Adiro

Aluminium acetylsalicylate; Aluminum aspirin; Aluminum bis(acetylsalicylate); Aluminum, bis(2-(acetyloxy)benzoato-O(sup 1))hydroxy-; Aluminum, bis(2-(acetyloxy)benzoato-kappaO)hydroxy-; Aluminum, hydroxybis(salicylic acid acetato)-; Aspirin aluminium; Asp

ASA

ASA; Acetylsalicylsaeure; Azetylsalizylsaeure; acide 2-(acetyloxy)benzoique; o-acetoxybenzoic acid; o-carboxyphenyl acetate

Asacard

Asagran

Asatard

Ascoden-30

Aspalon

Aspec

Aspegic; Aspisol; Asprin DL-lysine; C9H8O4.C6H14N2O2; EINECS 253-723-0; Flectadol; L-Lysine o-acetoxybenzoate; LS-174698; Solusprin; Venopirin; acetylsalicylic acid lysinate; aspirin lysinate; aspiryl-polylysine; lysine acetylsalicylate; lysine-acetylsali

Aspergum

Aspirdrops

Aspirin (Acetylsalicylic acid)

Aspirin (BAN

Aspirin (FDA

Aspirine

Aspro

Asteric

BAN

BAY-1019036

Bay-e-4465

Bayer Extra Strength Aspirin For Migraine Pain

Benaspir

benzoic acid, 2-(acetyloxy)-

Bi-prin

Bialpirina

Bialpirinia

Bufferin

Caprin

Carbasalate calcium

Cardioaspirin

Cemirit

CHEBI:71414; CHEBI:40705; CHEBI:22188; CHEBI:22203; CHEBI:2890

Claradin

Clariprin

Colfarit

Contrheuma retard

Copper aspirinate; Copper, tetrakis(mu-(2-(acetyloxy)benzoato-O(sup 1):O(sup 1')))di-; Copper, tetrakis(mu-(2-(acetyloxy)benzoato-kappaO:kappaO'))di-, (Cu-Cu); Copper, tetrakis(mu-salicylato)di-, tetracetate; Cupric aspirin complex; Cupric aspirinate; EIN

Coricidin

Crystar

DAP001506

Decaten

Delgesic

DL-'Lysine acetylsalicylate

Dolean pH 8

Duramax

Easprin

ECM

Ecolen

Ecotrin

Empirin

Endydol

Entericin

Enterophen

Enterosarein

Enterosarine

Entrophen

Equi-Prin

Extren

FDA

Globentyl

Globoid

Helicon

Idragin

JAN

Kyselina 2-acetoxybenzoova

Kyselina acetylsalicylova

Levius

Lysine acetylsalicylate

Lysine Acetylsalicylic Acid

Measurin

MFCD00002430

MFCD00190163

MFCD00864299

MFCD01716158

MFCD09752842

Micristin

N/A

Neuronika

Novid

Nu-seals

Nu-seals aspirin

O-accetylsalicylic acid

o-Acetoxybenzoic acid

O-Acetylsalicylic acid

O-Acetylsalicylic acid, 99%

o-Carboxyphenyl acetate

Persistin

Pharmacin

Pirseal

PL-2200

Polopiryna

Pravigard

Premaspin

Rheumintabletten

Rhodine

Rhonal

Salacetin

Salcetogen

Saletin

Salicylic acid acetate

Salicylic acid, acetate

Solfrin

Solprin

Solprin acid

Solpyron

Spira-Dine

St. Joseph

St. Joseph Aspirin for Adults

Supac

Tasprin

Temperal

Triaminicin

Triple-sal

USP)

Vanquish

Xaxa

Yasta

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 6.59 -56.84 0 4 -1 66 179.151 3

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.46e+00 g/l DrugBank-approved
mp 122 MolMall (formerly Molecular Diversity Preservation International)
Melting_Point 133-140? Alfa-Aesar
MP 134 TCI
Mp [°C] 136 - 140 Acros Organics
Melting_Point 136-140? Alfa-Aesar
Melting_Point 136-140° Alfa-Aesar
MP 141 - 143 Enamine Building Blocks
MP 141...143 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity >99% APIChem
UniProt Database Links ADHS1_ARCFU; ADHS2_ARCFU; ADHS_AQUAE; ADHS_HALSA; ADHS_META3; ADHS_METJA; ADHS_METM5; ADHS_METM6; ADHS_METM7; ADHS_METMP; ADHS_METTH; ADHS_METVS; ALBU_HUMAN; DAPA_ECOLI; DAPA_NEIMB; DAPA_STAAR; DHAS1_VIBCH; DHAS2_VIBCH; DHAS_ACTPL; DHAS_AQUAE; DHAS_ARCFU ChEBI
Therapy analgesic, antipyretic, antiinflammatory SMDC Iconix
Target COX Selleck Chemicals
Patent Database Links EP0803338; EP0908186; EP1176140; EP1310488; EP1422225; EP1454902; EP1547602; EP1595545; EP1609472; EP1611877; EP1614421; EP1685843; EP1716854; EP1716855; EP1726300; EP1726301; EP1733729; EP1743639; EP1746099; EP1767223; EP1820506; EP1832297; EP1886660; EP ChEBI
H phrase H301: Toxic if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye irritation Acros Organics
Target Others Selleck Chemicals
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protec Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
R phrase R25: Toxic if swallowed. Acros Organics
Reactome Database Links REACT_150159; REACT_150446 ChEBI
UniProt Database Links S22A7_RAT ChEBI
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
Hazard T: Toxic Acros Organics
Patent Database Links US2002176888; WO2007120817 ChEBI
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 4500 0.58 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2530 0.60 Binding ≤ 10μM
ITA2B-2-E Integrin Alpha-IIb (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.57 Functional ≤ 10μM
ITB3-2-E Integrin Beta-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.57 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 5000 0.57 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 300 0.70 Binding ≤ 1μM
PGH1_BOVIN O62664 Cyclooxygenase-1, Bovin 350 0.70 Binding ≤ 1μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 300 0.70 Binding ≤ 10μM
PGH1_BOVIN O62664 Cyclooxygenase-1, Bovin 350 0.70 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 2400 0.61 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 2400 0.61 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 5000 0.57 Functional ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 5000 0.57 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 5000 0.57 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
ECM proteoglycans
Elastic fibre formation
GRB2:SOS provides linkage to MAPK signaling for Integrins
Integrin alphaIIb beta3 signaling
Integrin cell surface interactions
Molecules associated with elastic fibres
Nicotinamide salvaging
p130Cas linkage to MAPK signaling for integrins
PECAM1 interactions
Platelet degranulation
Signal transduction by L1
Syndecan interactions
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)
VEGFA-VEGFR2 Pathway

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.