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Phenylalanine
150-30-1 | DTXSID9023463

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID9023463'.

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Intrinsic Properties

Molecular Formula: C9H11NO2

Average Mass: 165.192 g/mol

Monoisotopic Mass: 165.078979 g/mol

Structural Identifiers

IUPAC Name: Phenylalanine

SMILES: NC(CC1=CC=CC=C1)C(O)=O

InChI String: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)

InChIKey: COLNVLDHVKWLRT-UHFFFAOYSA-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/DTXSID9023463 (accessed April 22, 2018), Phenylalanine

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

-1.38 (1)

-0.464 (5)

-

-1.28

-1.38

-1.73 to 1.11

-

Water Solubility

1.34e-01 (1)

6.86e-02 (4)

-

5.97e-02

1.34e-01

9.09e-03 to 1.46e-01

mol/L

Density

-

1.19 (2)

-

1.19

-

1.18 to 1.20

g/cm^3

Flash Point

-

161 (2)

-

161

-

140 to 182

°C

Melting Point

253 (6)

175 (4)

266

173

186 to 267

104 to 249

°C

Boiling Point

308 (1)

316 (5)

-

296

308

292 to 393

°C

Surface Tension

-

44.4 (2)

-

44.4

-

35.2 to 53.6

dyn/cm

Thermal Conductivity

-

175 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.27e-04 (4)

-

9.69e-05

-

1.81e-06 to 3.13e-04

mmHg

Viscosity

-

13.6 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.84 (1)

- - - - -

Henry's Law

-

6.90e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

45.5 (1)

- - - -

cm^3

Molar Volume

-

137 (1)

- - - -

cm^3

Polarizability

-

18.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

-1.38 (1)

-

-1.38

Predicted

-0.464 (5)

-1.28

-1.73 to 1.11

Experimental

Source

Result

PhysPropNCCT

-1.38

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.28

Not Available

Not Available

NICEATM

-1.73

Not Available

Available

ACD/Labs Consensus

1.05

Not Available

Not Available

ACD/Labs

1.11

Not Available

Not Available

OPERA

-1.47

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

1.34e-01 (1)

-

1.34e-01

Predicted

6.86e-02 (4)

5.97e-02

9.09e-03 to 1.46e-01

Experimental

Source

Result

PhysPropNCCT

1.34e-01 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.66e-02 mol/L

Not Available

Not Available

NICEATM

9.09e-03 mol/L

Not Available

Available

OPERA

1.46e-01 mol/L

OPERA Model Report

Available

TEST

6.28e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.19 (2)

1.19

1.18 to 1.20

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.20 g/cm^3

Not Available

Not Available

TEST

1.18 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

161 (2)

161

140 to 182

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

140 °C

Not Available

Not Available

TEST

182 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

253 (6)

266

186 to 267

Predicted

175 (4)

173

104 to 249

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

186 °C

Oxford University Chemical Safety Data (No longer updated)

266 °C

Indofine

267 °C

Biosynth

267 °C

Alfa Aesar

266 °C

Alfa Aesar

266 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

249 °C

Not Available

Not Available

NICEATM

187 °C

Not Available

Available

TEST

104 °C

TEST Report

Not Available

OPERA

160 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

308 (1)

-

308

Predicted

316 (5)

296

292 to 393

Experimental

Source

Result

Biosynth

308 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

393 °C

Not Available

Not Available

NICEATM

292 °C

Not Available

Available

ACD/Labs

308 °C

Not Available

Not Available

TEST

296 °C

TEST Report

Not Available

OPERA

292 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.4 (2)

44.4

35.2 to 53.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.6 dyn/cm

Not Available

Not Available

TEST

35.2 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

175 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

175 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.27e-04 (4)

9.69e-05

1.81e-06 to 3.13e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.81e-06 mmHg

Not Available

Available

ACD/Labs

3.13e-04 mmHg

Not Available

Not Available

TEST

1.50e-04 mmHg

TEST Report

Not Available

OPERA

4.39e-05 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

13.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

13.6 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.84 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.84

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.90e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.90e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

45.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

137 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

137 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

49.3 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.15e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.11 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.97e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.36 (3)

-

2.26

-

1.09 to 3.72

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

49.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

49.3 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.15e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.15e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.11 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.97e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.97e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.36 (3)

2.26

1.09 to 3.72

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.26

Not Available

Available

TEST

1.09

TEST Report

Not Available

OPERA

3.72

OPERA Model Report

Available

Found 27 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Phenylalanine
150-30-1 Active CAS-RN
(+/-)-3-Phenyl-2-aminopropanoic acid
(+/-)-Phenylalanine
(+/-)-beta-Phenyl-alpha-alanine
2-Amino-3-phenylpropanoic acid
Alanine, phenyl-, DL-
Alanine, beta-phenyl-
DL-2-Amino-3-phenylpropionic acid
DL-3-Phenylalanine
DL-fenilalanina
DL-Phenylalanin
DL-Phenylalanine
DL-alpha-Amino-beta-phenylpropionic acid
DL-beta-Phenylalanine
DL-beta-Phenyl-alpha-alanine
NSC 9959
PHENYLALANINE, DL-
alpha-Aminohydrocinnamic acid, dl-
2-Amino-3-phenylpropionic acid, dl-
EINECS 205-756-7
FEMA No. 3726
UNII-8P946UF12S FDA Registry Number
F
PHE
Phenylalanin
fenilalanina
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

4978th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.69e-07

1.23e-05

Ages 12-19

1.25e-07

8.59e-06

Ages 20-65

1.38e-07

1.05e-05

Ages 65+

1.37e-07

1.11e-05

BMI > 30

1.19e-07

9.21e-06

BMI < 30

1.48e-07

7.89e-06

Repro. Age Females

1.25e-07

1.21e-05

Females

1.02e-07

6.93e-06

Males

1.03e-07

6.56e-06

Total

1.31e-07

1.21e-05

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