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Fosfomycin
23155-02-4 | DTXSID4048480

Searched by CAS-RN: Found 1 result for '23155-02-4'.

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Intrinsic Properties

Molecular Formula: C3H7O4P

Average Mass: 138.059 g/mol

Monoisotopic Mass: 138.008196 g/mol

Structural Identifiers

IUPAC Name: [(2R,3S)-3-Methyloxiran-2-yl]phosphonic acid

SMILES: C[C@@H]1O[C@@H]1P(O)(O)=O

InChI String: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1

InChIKey: YMDXZJFXQJVXBF-STHAYSLISA-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/DTXSID4048480 (accessed July 21, 2018), Fosfomycin

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

-

-1.91 (5)

-

-1.61

-

-2.98 to -1.23

-

Water Solubility

-

3.27 (4)

-

2.30

-

1.54 to 6.96

mol/L

Density

-

1.59 (2)

-

1.59

-

1.56 to 1.61

g/cm^3

Flash Point

-

167 (2)

-

167

-

161 to 173

°C

Melting Point

94.0 (1)

87.2 (4)

-

91.7

94.0

53.5 to 112

°C

Boiling Point

-

297 (4)

-

309

-

228 to 343

°C

Surface Tension

-

56.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.48e-05 (3)

-

1.34e-05

-

1.35e-06 to 1.20e-04

mmHg

LogKoa: Octanol-Air

-

7.86 (1)

- - - - -

Henry's Law

-

3.50e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.49 (1)

- - - - -

Molar Refractivity

-

25.4 (1)

- - - -

cm^3

Molar Volume

-

88.4 (1)

- - - -

cm^3

Polarizability

-

10.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.91 (5)

-1.61

-2.98 to -1.23

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.23

Not Available

Not Available

NICEATM

-1.61

Not Available

Available

ACD/Labs Consensus

-2.18

Not Available

Not Available

ACD/Labs

-2.98

Not Available

Not Available

OPERA

-1.56

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.27 (4)

2.30

1.54 to 6.96

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.96 mol/L

Not Available

Not Available

NICEATM

1.54 mol/L

Not Available

Available

TEST

1.82 mol/L

TEST Report

Not Available

OPERA

2.78 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.59 (2)

1.59

1.56 to 1.61

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56 g/cm^3

Not Available

Not Available

TEST

1.61 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

167 (2)

167

161 to 173

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

161 °C

Not Available

Not Available

TEST

173 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

94.0 (1)

-

94.0

Predicted

87.2 (4)

91.7

53.5 to 112

Experimental

Source

Result

PhysPropNCCT

94.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

53.5 °C

Not Available

Not Available

NICEATM

112 °C

Not Available

Available

TEST

90.3 °C

TEST Report

Not Available

OPERA

93.1 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

297 (4)

309

228 to 343

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

299 °C

Not Available

Not Available

NICEATM

228 °C

Not Available

Available

ACD/Labs

343 °C

Not Available

Not Available

OPERA

318 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

56.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

56.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.48e-05 (3)

1.34e-05

1.35e-06 to 1.20e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.20e-04 mmHg

Not Available

Available

ACD/Labs

1.34e-05 mmHg

Not Available

Not Available

OPERA

1.35e-06 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.86 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.86

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.50e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.50e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

25.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

88.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

88.4 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

10.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

10.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

4.95 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.15e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.44 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.00e-01 (1)

- - - -

days

Bioconcentration Factor

-

8.13 (3)

-

4.89

-

5.87e-01 to 18.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

4.95 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.95 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.15e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.15e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.44 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.44 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.00e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.00e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

8.13 (3)

4.89

5.87e-01 to 18.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

18.9

Not Available

Available

TEST

5.87e-01

TEST Report

Not Available

OPERA

4.89

OPERA Model Report

Available

Found 33 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Fosfomycin
[(2R,3S)-3-Methyloxiran-2-yl]phosphonic acid
Phosphonic acid, [(2R,3S)-3-methyloxiranyl]-
23155-02-4 Active CAS-RN
Phosphonic acid, [(2R,3S)-3-methyloxiranyl]-
(-)-(1R,2S)-(1,2-Epoxypropyl)phosphonic acid
(-)-(cis-1,2-Epoxypropyl)phosphonic acid
(-)-Phosphonomycin
(2R-cis)-(3-Methyloxiranyl)phosphonic acid
[(2R,3S)-3-Methyloxiranyl]phosphonic acid
Antibiotic 833A
Fosfocina
Fosfomicin
fosfomicina
fosfomycine
Fosfonomycin
Infectophos
Levo-phosphonomycin
Phosphomycin
Phosphonic acid, (1,2-epoxypropyl)-, (1R,2S)-(-)-
Phosphonic acid, (3-methyloxiranyl)-, (2R-cis)-
Phosphonic acid, P-[(2R,3S)-3-methyl-2-oxiranyl]-
Phosphonomycin
BRN 1680831
EINECS 245-463-1
Fosfomycinum
UNII-2N81MY12TE FDA Registry Number
(1R,2S)-epoxypropylphosphonic acid
1R-cis-(1,2-epoxypropyl)phosphonic acid
FCM
L-cis-1,2-epoxypropylphosphonic acid
cis-(1R,2S)-epoxypropylphosphonic acid
phosphonemycin
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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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