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Folic acid
59-30-3 | DTXSID0022519

Searched by CAS-RN: Found 1 result for '59-30-3'.

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Intrinsic Properties

Molecular Formula: C19H19N7O6

Average Mass: 441.404 g/mol

Monoisotopic Mass: 441.139681 g/mol

Structural Identifiers

IUPAC Name: N-(4-{[(2-Amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid

SMILES: NC1=NC(=O)C2=C(N1)N=CC(CNC1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=N2

InChI String: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1

InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-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/DTXSID0022519 (accessed June 21, 2018), Folic acid

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

-

-1.77 (5)

-

-1.66

-

-2.81 to -0.0345

-

Water Solubility

-

1.52e-02 (4)

-

7.08e-03

-

4.49e-06 to 4.68e-02

mol/L

Density

-

1.78 (2)

-

1.78

-

1.69 to 1.87

g/cm^3

Flash Point

-

420 (1)

- - - -

°C

Melting Point

250 (4)

282 (4)

250

288

250

181 to 371

°C

Boiling Point

-

481 (3)

-

307

-

290 to 846

°C

Surface Tension

-

80.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.60e-10 (3)

-

3.54e-10

-

3.82e-14 to 1.33e-09

mmHg

LogKoa: Octanol-Air

-

9.54 (1)

- - - - -

Henry's Law

-

2.05e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.76 (1)

- - - - -

Molar Refractivity

-

108 (1)

- - - -

cm^3

Molar Volume

-

261 (1)

- - - -

cm^3

Polarizability

-

42.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.77 (5)

-1.66

-2.81 to -0.0345

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-2.81

Not Available

Not Available

NICEATM

-1.66

Not Available

Available

ACD/Labs Consensus

-1.63

Not Available

Not Available

ACD/Labs

-2.73

Not Available

Not Available

OPERA

-0.0345

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.52e-02 (4)

7.08e-03

4.49e-06 to 4.68e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.68e-02 mol/L

Not Available

Not Available

NICEATM

4.49e-06 mol/L

Not Available

Available

OPERA

1.40e-02 mol/L

OPERA Model Report

Available

TEST

1.44e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.78 (2)

1.78

1.69 to 1.87

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.69 g/cm^3

Not Available

Not Available

TEST

1.87 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

420 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

420 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

250 (4)

250

250

Predicted

282 (4)

288

181 to 371

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

250 °C

Oxford University Chemical Safety Data (No longer updated)

250 °C

Alfa Aesar

250 °C

Alfa Aesar

250 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

226 °C

Not Available

Available

TEST

371 °C

TEST Report

Not Available

OPERA

181 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

481 (3)

307

290 to 846

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

846 °C

Not Available

Not Available

NICEATM

307 °C

Not Available

Available

OPERA

290 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

80.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

80.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.60e-10 (3)

3.54e-10

3.82e-14 to 1.33e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.54e-10 mmHg

Not Available

Available

TEST

3.82e-14 mmHg

TEST Report

Not Available

OPERA

1.33e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.54

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.05e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.05e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.76 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.76

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

108 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

108 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

261 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

261 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

42.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

45.4 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.84e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.33 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.11e-01 (1)

- - - -

days

Bioconcentration Factor

-

40.2 (3)

-

6.49

-

3.33e-02 to 114

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

45.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

45.4 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.84e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.84e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.33 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.11e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.11e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

40.2 (3)

6.49

3.33e-02 to 114

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

114

Not Available

Available

TEST

3.33e-02

TEST Report

Not Available

OPERA

6.49

OPERA Model Report

Available

Found 80 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Folic acid
N-(4-{[(2-Amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid
L-Glutamic acid, N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-
59-30-3 Active CAS-RN
L-Glutamic acid, N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-
Acide folique
acido folico
Acifolic
Cytofol
Dosfolat B activ
Folacid
Folacin
Folcidin
Foldine
Folettes
Foliamin
Folicet
Folipac
Folovit
Folsaure
Folvite
Incafolic
L-GLUTAMIC ACID, N-(4-(((2-AMINO-1,4-DIHYDRO-4-OXO-6-PTERIDINYL)METHYL)AMINO)BENZOYL)-
L-Glutamic acid, N-[4-[[(2-amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-
Liver Lactobacillus casei factor
Millafol
N-[4-[[2-Amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid
NSC 3073
Pteroylglutamic acid
Pteroyl-L-glutamic acid
Pteroyl-L-monoglutamic acid
Pteroylmonoglutamic acid
Vitamin Bc
Vitamin Be
Vitamin M
Acfol
N-(4-((2-Amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid
Antianemia factor
EINECS 200-419-0
Factor U
Folasic
Folcysteine
Folico
Folina
L-Glutamic acid, N-(4-((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-
Glutamic acid, N-(p-(((2-amino-4-hydroxy-6-pteridinyl)methyl)amino)benzoyl)-, L-
Glutamic acid, N-(p-(((2-amino-4-hydroxypyrimido(4,5-b)pyrazin-6-yl)methyl)amino)benzoyl)-, L
Glutamic acid, pteroyl-, L-
Mittafol
PGA (VAN)
4-Pteridinol, 2-amino-6-((p-((1,3-dicarboxypropyl)carbamoyl)anilino)methyl)-
Pteroylmonoglutamate
Vitamin B11
Acidum folicum
Folaemin
Kyselina listova
Nifolin
Novofolacid
UNII-935E97BOY8 FDA Registry Number
Megafol
(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]glutaric acid
(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid
(2S)-2-[[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]-oxo-methyl]amino]pentanedioic acid
Folbal
Folipac
Folsaeure
Folsan
Folsav
N-(4-{[(2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid
N-[4-[[(2-Amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid
PGA
PteGlu
Pteroyl-L-glutamate
Pteroyl-L-monoglutamate
Pteroylglutamate
pteroyl-L-glutamic acid
11096-55-2 Deleted CAS-RN
33609-88-0 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

436th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

4.42e-06

3.46e-04

Ages 12-19

3.92e-06

2.84e-04

Ages 20-65

3.75e-06

3.32e-04

Ages 65+

4.20e-06

5.80e-04

BMI > 30

3.33e-06

3.49e-04

BMI < 30

4.78e-06

2.99e-04

Repro. Age Females

4.86e-06

3.60e-04

Females

5.36e-06

4.29e-04

Males

2.80e-06

2.23e-04

Total

4.84e-06

4.37e-04

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