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Coenzyme A
85-61-0 | DTXSID9048302

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID9048302'.

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Intrinsic Properties

Molecular Formula: C21H36N7O16P3S

Average Mass: 767.53 g/mol

Monoisotopic Mass: 767.115210 g/mol

Structural Identifiers

IUPAC Name: [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name)

SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCS

InChI String: InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1

InChIKey: RGJOEKWQDUBAIZ-DRCCLKDXSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID9048302 (accessed June 23, 2018), Coenzyme A

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

-

-3.21 (5)

-

-4.02

-

-5.34 to -0.434

-

Water Solubility

-

2.41e-01 (3)

-

2.86e-02

-

1.05e-05 to 6.95e-01

mol/L

Density

-

2.13 (2)

-

2.13

-

1.96 to 2.31

g/cm^3

Melting Point

-

156 (3)

-

164

-

90.3 to 215

°C

Boiling Point

-

370 (3)

-

331

-

298 to 480

°C

Surface Tension

-

102 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.64e-10 (2)

-

6.64e-10

-

9.31e-16 to 1.33e-09

mmHg

LogKoa: Octanol-Air

-

9.60 (1)

- - - - -

Henry's Law

-

2.14e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.74 (1)

- - - - -

Molar Refractivity

-

157 (1)

- - - -

cm^3

Molar Volume

-

391 (1)

- - - -

cm^3

Polarizability

-

62.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-3.21 (5)

-4.02

-5.34 to -0.434

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-5.34

Not Available

Not Available

NICEATM

-1.36

Not Available

Available

ACD/Labs Consensus

-4.90

Not Available

Not Available

ACD/Labs

-4.02

Not Available

Not Available

OPERA

-0.434

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.41e-01 (3)

2.86e-02

1.05e-05 to 6.95e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.86e-02 mol/L

Not Available

Not Available

NICEATM

1.05e-05 mol/L

Not Available

Available

OPERA

6.95e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

2.13 (2)

2.13

1.96 to 2.31

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.96 g/cm^3

Not Available

Not Available

TEST

2.31 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

156 (3)

164

90.3 to 215

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

90.3 °C

Not Available

Not Available

NICEATM

215 °C

Not Available

Available

OPERA

164 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

370 (3)

331

298 to 480

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

480 °C

Not Available

Not Available

NICEATM

298 °C

Not Available

Available

OPERA

331 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

102 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

102 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.64e-10 (2)

6.64e-10

9.31e-16 to 1.33e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.31e-16 mmHg

Not Available

Available

OPERA

1.33e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.60

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.14e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.14e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.74 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.74

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

157 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

157 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

391 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

391 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

62.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

44.3 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.68e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.82 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.27e-01 (1)

- - - -

days

Bioconcentration Factor

-

28.9 (2)

-

28.9

-

3.32 to 54.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

44.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

44.3 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.68e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.68e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.82 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.82 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.27e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.27e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

28.9 (2)

28.9

3.32 to 54.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

54.4

Not Available

Available

OPERA

3.32

OPERA Model Report

Available

Found 19 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Coenzyme A
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name)
Adenosine, 5'-O-[hydroxy[[hydroxy[3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate)
85-61-0 Active CAS-RN
Adenosine 5'-(trihydrogen diphosphate) 3'-(dihydrogen phosphate) P'-[(R)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester
Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester, (R)-
Aluzime
coenzima A
Coenzym A
Coenzyme ASH
D-Coenzyme A
Reduced CoA
Thiol-CoA
EINECS 201-619-0
Depot-Zeel
UNII-SAA04E81UX FDA Registry Number
153-46-8 Deleted CAS-RN
16541-21-2 Deleted CAS-RN
4151-41-1 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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