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Poly(histidyl-aspartyl-seryl-glycine)
84861-22-3 | DTXSID20233914

Searched by CAS-RN: Found 1 result for '84861-22-3'.

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Intrinsic Properties

Molecular Formula: C15H22N6O8

Average Mass: 414.375 g/mol

Monoisotopic Mass: 414.149912 g/mol

Structural Identifiers

IUPAC Name: L-Histidyl-L-alpha-aspartyl-L-serylglycine

SMILES: N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)NCC(O)=O

InChI String: InChI=1S/C15H22N6O8/c16-8(1-7-3-17-6-19-7)13(27)20-9(2-11(23)24)15(29)21-10(5-22)14(28)18-4-12(25)26/h3,6,8-10,22H,1-2,4-5,16H2,(H,17,19)(H,18,28)(H,20,27)(H,21,29)(H,23,24)(H,25,26)/t8-,9-,10-/m0/s1

InChIKey: QGOUMMOXJUFIGP-GUBZILKMSA-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/DTXSID20233914 (accessed June 19, 2018), Poly(histidyl-aspartyl-seryl-glycine)

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-3.32 (5)

-

-2.79

-

-4.52 to -2.37

-

Water Solubility

-

6.99e-01 (4)

-

3.23e-01

-

7.38e-03 to 2.14

mol/L

Density

-

1.57 (2)

-

1.57

-

1.55 to 1.59

g/cm^3

Flash Point

-

663 (2)

-

663

-

620 to 706

°C

Melting Point

-

248 (4)

-

237

-

167 to 350

°C

Boiling Point

-

661 (5)

-

684

-

281 to 1100

°C

Surface Tension

-

85.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.57e-11 (4)

-

7.52e-13

-

0.0 to 6.14e-11

mmHg

LogKoa: Octanol-Air

-

9.57 (1)

- - - - -

Henry's Law

-

2.23e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.62 (1)

- - - - -

Molar Refractivity

-

93.6 (1)

- - - -

cm^3

Molar Volume

-

268 (1)

- - - -

cm^3

Polarizability

-

37.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-3.32 (5)

-2.79

-4.52 to -2.37

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-4.52

Not Available

Not Available

NICEATM

-4.26

Not Available

Available

ACD/Labs Consensus

-2.79

Not Available

Not Available

ACD/Labs

-2.66

Not Available

Not Available

OPERA

-2.37

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.99e-01 (4)

3.23e-01

7.38e-03 to 2.14

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.14 mol/L

Not Available

Not Available

NICEATM

7.38e-03 mol/L

Not Available

Available

OPERA

2.19e-01 mol/L

OPERA Model Report

Available

TEST

4.28e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.57 (2)

1.57

1.55 to 1.59

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55 g/cm^3

Not Available

Not Available

TEST

1.59 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

663 (2)

663

620 to 706

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

620 °C

Not Available

Not Available

TEST

706 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

248 (4)

237

167 to 350

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

167 °C

Not Available

Available

OPERA

168 °C

OPERA Model Report

Available

TEST

305 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

661 (5)

684

281 to 1100

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

919 °C

Not Available

Not Available

NICEATM

319 °C

Not Available

Available

ACD/Labs

1100 °C

Not Available

Not Available

OPERA

281 °C

OPERA Model Report

Available

TEST

684 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

85.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

85.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.57e-11 (4)

7.52e-13

0.0 to 6.14e-11

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.50e-12 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

6.14e-11 mmHg

OPERA Model Report

Available

TEST

1.54e-18 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.57

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.23e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.23e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.62

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

93.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

93.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

268 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

268 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

37.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

74.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.27e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.43e-01 (1)

- - - -

days

Bioconcentration Factor

-

17.6 (3)

-

3.56

-

1.97e-05 to 49.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

74.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

74.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.27e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.27e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.43e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.43e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

17.6 (3)

3.56

1.97e-05 to 49.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

49.1

Not Available

Available

OPERA

3.56

OPERA Model Report

Available

TEST

1.97e-05

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Poly(histidyl-aspartyl-seryl-glycine)
L-Histidyl-L-alpha-aspartyl-L-serylglycine
Glycine, L-histidyl-L-alpha-aspartyl-L-seryl-
84861-22-3 Active CAS-RN
Poly(his-asp-ser-gly)
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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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