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Indole-3-carbinol
700-06-1 | DTXSID7031458

Searched by CAS-RN: Found 1 result for '700-06-1'.

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Intrinsic Properties

Molecular Formula: C9H9NO

Average Mass: 147.177 g/mol

Monoisotopic Mass: 147.068414 g/mol

Structural Identifiers

IUPAC Name: (1H-Indol-3-yl)methanol

SMILES: OCC1=CNC2=C1C=CC=C2

InChI String: InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2

InChIKey: IVYPNXXAYMYVSP-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/DTXSID7031458 (accessed June 21, 2018), Indole-3-carbinol

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

-

1.31 (5)

-

1.14

-

7.37e-01 to 2.32

-

Water Solubility

-

5.52e-02 (4)

-

1.70e-02

-

3.58e-03 to 1.83e-01

mol/L

Density

-

1.29 (2)

-

1.29

-

1.27 to 1.30

g/cm^3

Flash Point

-

171 (2)

-

171

-

170 to 172

°C

Melting Point

97.4 (7)

114 (4)

97.5

109

96.0 to 98.0

91.6 to 145

°C

Boiling Point

-

315 (5)

-

313

-

288 to 361

°C

Surface Tension

-

61.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.73e-05 (4)

-

1.54e-05

-

3.16e-07 to 7.83e-05

mmHg

Viscosity

-

17.7 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.96 (1)

- - - - -

Henry's Law

-

5.94e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.71 (1)

- - - - -

Molar Refractivity

-

45.0 (1)

- - - -

cm^3

Molar Volume

-

116 (1)

- - - -

cm^3

Polarizability

-

17.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.31 (5)

1.14

7.37e-01 to 2.32

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.14

Not Available

Not Available

NICEATM

7.37e-01

Not Available

Available

ACD/Labs Consensus

1.39

Not Available

Not Available

ACD/Labs

9.59e-01

Not Available

Not Available

OPERA

2.32

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.52e-02 (4)

1.70e-02

3.58e-03 to 1.83e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.83e-01 mol/L

Not Available

Not Available

NICEATM

3.58e-03 mol/L

Not Available

Available

OPERA

2.65e-02 mol/L

OPERA Model Report

Available

TEST

7.50e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.29 (2)

1.29

1.27 to 1.30

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.27 g/cm^3

Not Available

Not Available

TEST

1.30 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

171 (2)

171

170 to 172

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

172 °C

Not Available

Not Available

TEST

170 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

97.4 (7)

97.5

96.0 to 98.0

Predicted

114 (4)

109

91.6 to 145

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

97.5 °C

Jean-Claude Bradley Open Melting Point Dataset

98.0 °C

Biosynth

98.0 °C

LKT Labs

96.0 °C

SynQuest

97.5 °C

Alfa Aesar

97.5 °C

PhysPropNCCT

97.5 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

91.6 °C

Not Available

Not Available

NICEATM

123 °C

Not Available

Available

OPERA

95.6 °C

OPERA Model Report

Available

TEST

145 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

315 (5)

313

288 to 361

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

323 °C

Not Available

Not Available

NICEATM

293 °C

Not Available

Available

ACD/Labs

361 °C

Not Available

Not Available

OPERA

288 °C

OPERA Model Report

Available

TEST

313 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

61.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

61.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.73e-05 (4)

1.54e-05

3.16e-07 to 7.83e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.16e-07 mmHg

Not Available

Available

ACD/Labs

7.89e-06 mmHg

Not Available

Not Available

OPERA

7.83e-05 mmHg

OPERA Model Report

Available

TEST

2.29e-05 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

17.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

17.7 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.96 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.96

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.94e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.94e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.71

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

45.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

116 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

116 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

66.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.71e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.10 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.28e-01 (1)

- - - -

days

Bioconcentration Factor

-

5.93 (3)

-

6.21

-

4.62 to 6.95

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

66.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

66.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.71e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.71e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.10 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.28e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.28e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

5.93 (3)

6.21

4.62 to 6.95

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.21

Not Available

Available

TEST

6.95

TEST Report

Not Available

OPERA

4.62

OPERA Model Report

Available

Found 15 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Indole-3-carbinol
(1H-Indol-3-yl)methanol
1H-Indole-3-methanol
700-06-1 Active CAS-RN
Prevention 4
I3C
BRN 0121323
EINECS 211-836-2
NSC 525801
Indinol
Indole 3 carbinol
UNII-C11E72455F FDA Registry Number
3-hydroxymethylindole
3-indolylcarbinol
indole-3-methanol
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

5438th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.67e-07

1.25e-05

Ages 12-19

1.29e-07

8.42e-06

Ages 20-65

1.02e-07

7.40e-06

Ages 65+

8.90e-08

7.36e-06

BMI > 30

9.25e-08

6.12e-06

BMI < 30

9.36e-08

8.33e-06

Repro. Age Females

1.11e-07

8.06e-06

Females

9.45e-08

7.11e-06

Males

8.85e-08

5.52e-06

Total

1.15e-07

7.44e-06

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