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Indigo dye
482-89-3 | DTXSID3026279

Searched by Approved Name: Found 1 result for 'Indigo'.

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Intrinsic Properties

Molecular Formula: C16H10N2O2

Average Mass: 262.268 g/mol

Monoisotopic Mass: 262.074228 g/mol

Structural Identifiers

IUPAC Name: (2E)-2-(3-Oxo-1,3-dihydro-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one

SMILES: O=C1C(NC2=C1C=CC=C2)=C1NC2=C(C=CC=C2)C1=O

InChI String: InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H

InChIKey: COHYTHOBJLSHDF-BUHFOSPRSA-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/DTXSID3026279 (accessed July 16, 2018), Indigo dye

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

3.72 (1)

3.66 (1)

- - - - -

Water Solubility

-

9.02e-05 (1)

- - - -

mol/L

Melting Point

-

135 (1)

- - - -

°C

Boiling Point

-

370 (1)

- - - -

°C

Vapor Pressure

-

3.63e-09 (1)

- - - -

mmHg

LogKoa: Octanol-Air

-

11.3 (1)

- - - - -

Henry's Law

-

1.81e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental

3.72 (1)

-

-
Predicted

3.66 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

3.72

Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.66

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.02e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.02e-05 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

135 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

135 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

370 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

370 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.63e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.63e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.81e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.81e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

518 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.69e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.17 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.98 (1)

- - - -

days

Bioconcentration Factor

-

29.5 (1)

- - - - -

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

518 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

518 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.69e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.69e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.17 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.98 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.98 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

29.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

29.5

OPERA Model Report

Available

Found 96 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Indigo dye
(2E)-2-(3-Oxo-1,3-dihydro-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one
3H-Indol-3-one, 2-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-, (2E)-
482-89-3 Active CAS-RN
C.I Vat Blue 1
C.I. 73000
2-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,2- dihydro-3H-indol-3-one
2-(3-Oxo-1,3-dihydro-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one
11669 Blue
2,2'-Bis(2,3-dihydro-3-oxoindolylidene)
Bezema Indigo AXX-FL
C.I. Natural Blue 1
D+C Blue No. 6
Dystar Indigo Gr
Indigo Powder W
Indigotin (natural)
Japan Blue 201
Natural Blue 1
Reduced Dark Blue VB
Vat Dark Blue VB
Indigotine
C Blue 22
Vat Blue 1
3H-Indol-3-one, 2-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-(Indigo Blue)
2-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one
5-24-08-00503 Beilstein Registry Number
3H-Indol-3-one, 2-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-
[Δ2,2'(3H,3'H)-Biindole]-3,3'-dione
[Δ2,2'-Biindoline]-3,3'-dione
2-(1,3-dihidro-3-oxo-2H-indazol-2-ilideno)-1,2-dihidro-3H-indol-3-ona
2-(1,3-Dihydro-3-oxo-2H-indazol-2-yliden)-1,2-dihydro-3H-indol-3-on
2-(1,3-Dihydro-3-oxo-2H-indazol-2-ylidene)-1,2-dihydro-3H-indol-3-one
2-(1,3-dihydro-3-oxo-2H-indazole-2-ylidene)-1,2-dihydro-3H-indole-3-one
C.I. PIGMENT BLUE 66
C.I. vat blue 001
C.I. VAT BLUE 1
Cystoceva
Diindogen
INDIGO BLUE
Indigo Ciba
Indigo Ciba SL
Indigo J
Indigo N
Indigo NAC
Indigo NACCO
Indigo P
Indigo PLN
Indigo Pure BASF
Indigo Synthetic
Indigo VS
Mitsui Indigo Paste
Mitsui Indigo Pure
Mitsui Indigo Pure EXN
Natural blue indigotin
Pigment Indigo
Pigment Indigo V
Synthetic Indigo
Synthetic Indigo TS
Δ2,2'-Bipseudoindoxyl
D & C Blue No. 6
D and C Blue No. 6
D&C Blue No. 6
(delta2,2'(3H,3'H)-Biindole)-3,3'-dione
(2,2'-Biindoline)-3,3'-dione
delta2,2'-Bipseudoindoxyl
Blue No. 201
BRN 0088275
CI Pigment Blue 66
CI Vat Blue 1
EINECS 207-586-9
Indigo Pure BASF Powder K
Indigotin
Lithosol Deep Blue B
Lithosol Deep Blue V
Monolite Fast Navy Blue BV
NCI-C61392
NSC 8645
Pigment Blue 66
delta(sup 2,2')-Bipseudoindoxyl
Vulcafix Blue R
Vulcafor Blue A
Vulcanosine Dark Blue L
Vulcol Fast Blue GL
Vynamon Blue A
Modr Kypova 1
UNII-1G5BK41P4F FDA Registry Number
11129-41-2 Deleted CAS-RN
1131642-59-5 Deleted CAS-RN
12000-74-7 Deleted CAS-RN
12626-73-2 Deleted CAS-RN
136797-30-3 Deleted CAS-RN
210488-46-3 Deleted CAS-RN
908005-94-7 Deleted CAS-RN
93660-98-1 Deleted CAS-RN
2089217-02-5 Deleted CAS-RN
2089217-38-7 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

1316th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

8.06e-07

7.61e-05

Ages 12-19

5.36e-07

4.58e-05

Ages 20-65

4.59e-07

3.78e-05

Ages 65+

4.40e-07

4.36e-05

BMI > 30

4.78e-07

3.29e-05

BMI < 30

4.73e-07

3.26e-05

Repro. Age Females

4.07e-07

3.55e-05

Females

3.86e-07

3.03e-05

Males

5.35e-07

3.30e-05

Total

4.34e-07

3.36e-05

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Executive Summary

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