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Inherent Properties, Identifiers and References
ChemSpider ID: 2157
Empirical Formula: C9H8O4
Molecular Weight: 180.1574
Nominal Mass: 180 Da
Average Mass: 180.1574 Da
Monoisotopic Mass: 180.042259 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 2-acetoxybenzoic acid
SMILES: O=C(Oc1ccccc1C(=O)O)C
InChI: InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,1​2)
InChIKey: BSYNRYMUTXBXSQ-UHFFFAOYAW
(Details...) Wikipedia Article(s)
Aspirin, also known as acetylsalicylic acid (ASA), (), is a salicylate drug, often used as an analgesic to relieve minor aches and pains, as an antipyretic to reduce fever, and as an anti-inflammatory medication. Aspirin also has an antiplatelet or "anti-clotting" effect and is used in long-term, low doses to prevent heart attacks, strokes and blood clot formation in people at high risk for developing blood clots. It has also been established that low doses of aspirin may be given immediately after a heart attack to reduce the risk of another heart attack or of the death of cardiac tissue. The main undesirable side effects of aspirin are gastrointestinal—ulcers and stomach bleeding—and tinnitus, especially in higher doses. In children under 19 years of age, aspirin is no longer used to control flu-like symptoms or the symptoms of chickenpox, due to the risk of Reye's syndrome. Aspirin was the first-discovered member of the class of drugs known as non-steroidal anti-inflammatory drugs (NSAIDs), not all of which are salicylates, although they all have similar effects and most have some mechanism of action which involves non-selective inhibition of the enzyme cyclooxygenase. Today, aspirin is one of the most widely used medications in the world, with an estimated 40,000 metric tons of it being consumed each year. In countries where Aspirin is a registered trademark owned by Bayer, the generic term is acetylsalicylic acid (ASA). Read more... or Edit at Wikipedia...
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User Data

  • experimental physchem properties
    • Melting Point: 136-140
    • Melting Point: 138 - 140 C
    • Boiling Point: 284F (Decomposes)
    • Boiling Point: ca. 140 C (decomposes)
    • Flash Point: 250(482F)
    • Specific Gravity: 1.400
    • Specific Gravity: 1.35
    • Vapor Pressure: 0 mmHg (approx)
  • miscellaneous
    • Appearance: white crystalline powder or tablets
    • Appearance: Odorless, colorless to white, crystal-line powder. [aspirin] [Note: Develops the vinegar-like odor of acetic acid on contact with moisture.]
    • Stability: Stable. Keep dry. Incompatible with strong oxidizing agents, strongbases, strong acids, various other compounds such as iodides, iron salts,quinine salts, etc.
    • Toxicity: ORL-RAT LD50 200 mg kg-1 , SKN-RBT LD50 > 7940 mg kg-1 , ORL-MAM LD50 1750 mg kg-1 , ORL-MAN LD50 (estimated) 400 mg kg-1
    • Safety: WARNING: Irritates skin and eyes, harmful if swallowed
    • Safety: Safety glasses.
    • First Aid: Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately
    • Exposure Routes: inhalation, ingestion, skin and/or eye contact
    • Symptoms: Irritation eyes, skin, upper respiratory system; increased blood clotting time; nausea, vomiting; liver, kidney injury
    • Target Organs: Eyes, skin, respiratory system, blood, liver, kidneys
    • Incompatibilities and Reactivities: Solutions of alkali hydroxides or carbonates, strong oxidizers, moisture [Note: Slowly hydrolyzes in moist air to salicyclic & acetic acids.]
    • Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: No recommendation Change: Daily Provide: Eyewash, Quick drench
    • Exposure Limits: NIOSH REL : TWA 5 mg/m 3 OSHA PEL ?: none
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

11126-35-5 [RN]

11126-37-7 [RN]

2-(Acetyl​oxy)benzo​lcarbonsä​ure

2349-94-2 [RN]

26914-13-6 [RN]

98201-60-6 [RN]

A.S.A.

Acesan

Acetard

Acetoxybe​nzoic acid

More...
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) Predicted Properties
LogP: ACD/LogP: 1.19
XLogP: 1.40
ALOGPS: 1.43 		# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.8 ACD/LogD (pH 7.4): -1.89
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1.08 ACD/KOC (pH 7.4): 1
#H bond acceptors: 4 #H bond donors: 1
#Freely Rotating Bonds: 3 Polar Surface Area: 52.6 Å2
Index of Refraction: 1.55 Molar Refractivity: 44.52 cm3
Molar Volume: 139.5 cm3 Polarizability: 17.65 10-24cm3
Surface Tension: 49.8 dyne/cm Density: 1.29 g/cm3
Flash Point: 131.2 °C Enthalpy of Vaporization: 59.45 kJ/mol
Boiling Point: 321.4 °C at 760 mmHg Vapour Pressure: 0.000124 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.13
    Log Kow (Exper. database match) =  1.19
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-005  (Modified Grain method)
    MP  (exp database):  135 deg C
    VP  (exp database):  2.52E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000309 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5295
       log Kow used: 1.19 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4600 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11196 mg/L
    Wat Sol (Exper. database match) =  4600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.30E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.937E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (exp database)
  Log Kaw used:  -7.275  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0128
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8245  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9301
   Biowin6 (MITI Non-Linear Model):   0.9379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8122
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0412 Pa (0.000309 mm Hg)
  Log Koa (Koawin est  ): 8.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-005 
       Octanol/air (Koa) model:  7.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00262 
       Mackay model           :  0.00579 
       Octanol/air (Koa) model:  0.0057 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3068 E-12 cm3/molecule-sec
      Half-Life =     8.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00421 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.19 (expkow database)

 Volatilization from Water:
    Henry LC:  1.3E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 6.045E+005  hours   (2.519E+004 days)
    Half-Life from Model Lake : 6.595E+006  hours   (2.748E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0285          196          1000       
   Water     32.8            360          1000       
   Soil      67.1            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 621 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 1, 0, 0, 0, 5, 1, 0, 0, 0, 3, 4, 0, 0, 6, 4, 2, 0, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
MetalloenzymesACE, angiotensin-converting enzyme;1o860.04
Other EnzymesAChE, acetylcholinesterase;1eve0.00
MetalloenzymesADA, adenosine deaminase;1stw0.00
Other EnzymesALR2, aldose reductase;1ah30.00
Other EnzymesAmpC, AmpC beta-lactamase;1xgj0.01
Nuclear Hormone ReceptorsAR, androgen receptor;1xq20.00
KinasesCDK2, cyclindependent kinase 2;1ckp0.00
MetalloenzymesCOMT, catechol O-methyltransferase;1h1d0.00
Other EnzymesCOX-1, cyclooxygenase-1;1p4g0.78
Other Enzymescyclooxygenase-21cx20.00
Folate EnzymesDHFR, dihydrofolate reductase;3dfr0.00
KinasesEGFr, epidermal growth factor receptor;1m170.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.01
KinasesFGFr1, fibroblast growth factor receptor kinase;1agw0.00
Serine ProteasesFXa, factor Xa;1f0r0.01
Folate EnzymesGART, glycinamide ribonucleotide transformylase;1c2t0.00
Other EnzymesGPB, glycogen phosphorylase â;1a8i0.00
Other EnzymesHIVPR, HIV protease;1hpx0.00
Other EnzymesHIVRT, HIV reverse transcriptase;1rt10.00
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase;1hw80.01
KinasesHSP90, human heat shock protein 90;1uy60.00
Other EnzymesInhA, enoyl ACP reductase;1p440.00
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor;2aa20.01
Other EnzymesNA, neuraminidase;1a4g0.04
KinasesP38 MAP, P38 mitogen activated protein;1kv20.00
Other EnzymesPARP, poly(ADP-ribose) polymerase;1efy0.03
KinasesPDGFrb, platelet derived growth factor receptor kinase;0.00
Other EnzymesPNP, purine nucleoside phosphorylase;1b8o0.00
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor ç;1fm90.08
Nuclear Hormone ReceptorsPR, progesterone receptor;1sr70.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R;1mvc0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase;1a7a0.00
KinasesSRC, tyrosine kinase SRC;2src0.01
Serine ProteasesThrombin1ba80.00
KinasesTK, thymidine kinase;1kim0.00
KinasesVEGFr2, vascular endothelial growth factor receptor;1vr20.00
(Details...) Spectra
Type: HNMR
Comments: public domain
Type: CNMR
Comments: public domain
Type: Infrared
Comments: These data were collected from standards supplied by legitimate manufacturers or synthesized in forensic laboratories under controlled conditions. Supplied by John Meyers, Member of the ChemSpider Advisory Group.
(Details...) Feedback
DateSeverityStatusFeedback
4/29/2007 1:05:40 AMLowFixedWhat do all the terms such as "Spectrum_001245" stand for...they are not names and should be removed from the synonyms list I think?
Verdict: They will not be removed as they relate to database IDs. We intend to move them into separate fields in the f