Success!

Failed to copy.

Aspirin
50-78-2 | DTXSID5020108

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID5020108'.

Image not found
Wikipedia
Imgnotfound
Intrinsic Properties

Molecular Formula: C9H8O4

Average Mass: 180.159 g/mol

Monoisotopic Mass: 180.042259 g/mol

Structural Identifiers

IUPAC Name: 2-(Acetyloxy)benzoic acid

SMILES: CC(=O)OC1=C(C=CC=C1)C(O)=O

InChI String: 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

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID5020108 (accessed July 16, 2018), Aspirin

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

1.19 (1)

1.18 (5)

-

1.19

1.19

8.68e-01 to 1.39

-

Water Solubility

2.55e-02 (1)

3.13e-02 (4)

-

2.64e-02

2.55e-02

1.34e-02 to 5.93e-02

mol/L

Density

-

1.31 (2)

-

1.31

-

1.29 to 1.34

g/cm^3

Flash Point

-

142 (2)

-

142

-

131 to 152

°C

Melting Point

136 (13)

117 (4)

138

119

122 to 142

93.1 to 136

°C

Boiling Point

140 (2)

299 (5)

140

291

140

282 to 321

°C

Surface Tension

-

49.9 (1)

- - - -

dyn/cm

Vapor Pressure

2.52e-05 (1)

5.05e-05 (4)

-

3.28e-05

2.52e-05

1.24e-05 to 1.24e-04

mmHg

LogKoa: Octanol-Air

-

7.75 (1)

- - - - -

Henry's Law

-

8.27e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

44.5 (1)

- - - -

cm^3

Molar Volume

-

140 (1)

- - - -

cm^3

Polarizability

-

17.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

1.19 (1)

-

1.19

Predicted

1.18 (5)

1.19

8.68e-01 to 1.39

Experimental

Source

Result

PhysPropNCCT

1.19

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.13

Not Available

Not Available

NICEATM

8.68e-01

Not Available

Available

ACD/Labs Consensus

1.39

Not Available

Not Available

ACD/Labs

1.19

Not Available

Not Available

OPERA

1.33

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

2.55e-02 (1)

-

2.55e-02

Predicted

3.13e-02 (4)

2.64e-02

1.34e-02 to 5.93e-02

Experimental

Source

Result

PhysPropNCCT

2.55e-02 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.94e-02 mol/L

Not Available

Not Available

NICEATM

5.93e-02 mol/L

Not Available

Available

TEST

2.33e-02 mol/L

TEST Report

Not Available

OPERA

1.34e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.31 (2)

1.31

1.29 to 1.34

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.29 g/cm^3

Not Available

Not Available

TEST

1.34 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

142 (2)

142

131 to 152

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

131 °C

Not Available

Not Available

TEST

152 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

136 (13)

138

122 to 142

Predicted

117 (4)

119

93.1 to 136

Boiling Point

Average

Median

Range

Experimental

140 (2)

140

140

Predicted

299 (5)

291

282 to 321

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

140 °C

NIOSH

140 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

316 °C

Not Available

Not Available

NICEATM

291 °C

Not Available

Available

ACD/Labs

321 °C

Not Available

Not Available

TEST

282 °C

TEST Report

Not Available

OPERA

283 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

49.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

49.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental

2.52e-05 (1)

-

2.52e-05

Predicted

5.05e-05 (4)

3.28e-05

1.24e-05 to 1.24e-04

Experimental

Source

Result

PhysPropNCCT

2.52e-05 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.23e-05 mmHg

Not Available

Available

ACD/Labs

1.24e-04 mmHg

Not Available

Not Available

TEST

1.24e-05 mmHg

TEST Report

Not Available

OPERA

1.33e-05 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.75

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.27e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.27e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

44.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

140 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

140 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

78.9 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

5.65e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.14e-01 (1)

- - - -

days

Bioconcentration Factor

-

11.8 (3)

-

3.66

-

1.07 to 30.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

78.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

78.9 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

5.65e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.65e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.14e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.14e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

11.8 (3)

3.66

1.07 to 30.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

30.6

Not Available

Available

TEST

1.07

TEST Report

Not Available

OPERA

3.66

OPERA Model Report

Available

Found 161 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Aspirin
2-(Acetyloxy)benzoic acid
Benzoic acid, 2-(acetyloxy)-
50-78-2 Active CAS-RN
Acetylsalicylic acid
4-10-00-00138 Beilstein Registry Number
Benzoic acid, 2-(acetyloxy)-
2-(ACETYLOXYBENZOIC) ACID
2-(Acetyloxy)benzoic acid
2-Acetoxybenzoic acid
2-Carboxyphenyl acetate
A.S.A. Empirin
Acenterine
Acetard
Aceticyl
Acetilum acidulatum
Acetisal
Acetonyl
Acetophen
Acetosal
Acetosalic acid
Acetosalin
Acetylin
Acetylsal
ACETYLSALICYLSAEURE
Acetyonyl
Acetysal
Acide O-acetylsalicylique
acido O-acetilsalicilico
Acidum acetylsalicylicum
Acimetten
Acylpyrin
Albyl E
Asaflow
Asagran
Asatard
Ascolong
Ascriptin
Aspalon
Aspergum
Aspirdrops
Aspirina 03
Aspirin-Direkt
Aspro Clear
Aspropharm
Asteric
Benaspir
Bialpirina
Bialpirinia
Cardioaspirina
Claradin
Colfarit
Contrheuma Retard
Coricidin
Coricidin D
Dolean pH 8
Dominal
Duramax
Easprin
Ecotrin
Empirin
Endosprin
Endydol
Entericin
Enterophen
Enterosarine
Entrophen
Gelprin
Globentyl
Globoid
Helicon
Idragin
Istopirin
Kapsazal
Magnecyl
Measurin
Medisyl
Melhoral
Micristin
Miniasal
Neuronika
NSC 27223
NSC 406186
Nu-seals
o-(Acetyloxy)benzoic acid
o-Acetoxybenzoic acid
O-acetylsalicylic acid
O-Acetylsalicylsaure
o-Carboxyphenyl acetate
Persistin
Polopiryna
Rheumintabletten
Rhodine
Rhodine 2312
Rhodine NC RP
Salacetin
Salcetogen
Saletin
Salicylic acid acetate
SALICYLIC ACID, ACETYL-
Salospir
Salycylacetylsalicylic acid
Solpyron
Temperal
Triple-sal
Trombyl
Zorprin
Acetilsalicilico
Acetylsalicylate
Acetylsalycilic acid
Aspirine
Bi-prin
BRN 0779271
Cemirit
Clariprin
Decaten
Delgesic
EINECS 200-064-1
Enterosarein
Pirseal
Rheumin tabletten
Solfrin
Spira-Dine
Bayer Extra Strength Aspirin for Migraine Pain
8-hour Bayer
Acetylsalicylsaure
Acide acetylsalicylique
Acido acetilsalicilico
Acido O-acetil-benzoico
Kyselina 2-acetoxybenzoova
Kyselina acetylsalicylova
Aspir-Mox
UNII-R16CO5Y76E FDA Registry Number
Asaphen
AspirinTest2
2-(Acetyloxy)benzoate
2-Acetoxybenzoate
ASA
Acetol
Acetysal
Acetysalicylic acid
Azetylsalizylsaeure
Bufferin
Caprin
Ecolen
O-(Acetyloxy)benzoate
O-Acetoxybenzoate
Pharmacin
Premaspin
Solprin
Solprin acid
Solpyron
Tasprin
Toldex
Triaminicin
acide 2-(acetyloxy)benzoique
11126-35-5 Deleted CAS-RN
11126-37-7 Deleted CAS-RN
2349-94-2 Deleted CAS-RN
26914-13-6 Deleted CAS-RN
98201-60-6 Deleted CAS-RN
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

7449th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.17e-08

3.78e-06

Ages 12-19

2.53e-08

3.23e-06

Ages 20-65

1.92e-08

2.33e-06

Ages 65+

1.45e-08

1.81e-06

BMI > 30

1.58e-08

1.30e-06

BMI < 30

2.40e-08

2.49e-06

Repro. Age Females

2.15e-08

2.75e-06

Females

2.00e-08

2.04e-06

Males

1.59e-08

1.84e-06

Total

2.04e-08

1.67e-06

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Imgnotfound