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Gentian Violet
548-62-9 | DTXSID5020653

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID5020653'.

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Intrinsic Properties

Molecular Formula: C25H30ClN3

Average Mass: 407.99 g/mol

Monoisotopic Mass: 407.212826 g/mol

Structural Identifiers

IUPAC Name: 4-{Bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride

SMILES: [Cl-].CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C

InChI String: InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1

InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M

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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/DTXSID5020653 (accessed July 23, 2018), Gentian Violet

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

0.96 (1)

8.69e-01 (3)

-

0.98

0.96

1.27e-01 to 1.50

-

Water Solubility

-

6.36e-04 (4)

-

3.73e-05

-

1.50e-05 to 2.46e-03

mol/L

Density

-

1.03 (1)

- - - -

g/cm^3

Flash Point

-

257 (1)

- - - -

°C

Melting Point

210 (4)

181 (4)

210

171

205 to 215

108 to 274

°C

Boiling Point

-

439 (4)

-

388

-

350 to 632

°C

Vapor Pressure

-

3.78e-08 (3)

-

2.06e-08

-

1.10e-08 to 8.17e-08

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

3.28e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental

0.96 (1)

-

0.96

Predicted

8.69e-01 (3)

0.98

1.27e-01 to 1.50

Experimental

Source

Result

PhysPropNCCT

0.96

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.98

Not Available

Not Available

NICEATM

1.27e-01

Not Available

Available

OPERA

1.50

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.36e-04 (4)

3.73e-05

1.50e-05 to 2.46e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.46e-03 mol/L

Not Available

Not Available

NICEATM

5.68e-05 mol/L

Not Available

Available

TEST

1.50e-05 mol/L

TEST Report

Not Available

OPERA

1.77e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.03 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

257 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

257 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

210 (4)

210

205 to 215

Predicted

181 (4)

171

108 to 274

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

205 °C

Biosynth

205 °C

Alfa Aesar

215 °C

Alfa Aesar

215 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

274 °C

Not Available

Not Available

NICEATM

152 °C

Not Available

Available

TEST

108 °C

TEST Report

Not Available

OPERA

190 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

439 (4)

388

350 to 632

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

632 °C

Not Available

Not Available

NICEATM

350 °C

Not Available

Available

TEST

423 °C

TEST Report

Not Available

OPERA

353 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.78e-08 (3)

2.06e-08

1.10e-08 to 8.17e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.10e-08 mmHg

Not Available

Available

TEST

8.17e-08 mmHg

TEST Report

Not Available

OPERA

2.06e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.28e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.28e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1580 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.95e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

15.7 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.47 (1)

- - - -

days

Bioconcentration Factor

-

811 (3)

-

257

-

74.6 to 2100

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1580 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1580 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.95e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.95e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

15.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

15.7 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.47 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

811 (3)

257

74.6 to 2100

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2100

Not Available

Available

TEST

74.6

TEST Report

Not Available

OPERA

257

OPERA Model Report

Available

Found 125 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Gentian Violet
4-{Bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride
Methanaminium, N-[4-[bis[4-(dimethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, chloride (1:1)
548-62-9 Active CAS-RN
Hexamethyl-p-rosaniline chloride
Methanaminium, N-[4-[bis[4-(dimethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, chloride
Crystal violet
C.I. 42555
[4-[4,4'-Bis(dimethylamino)benzhydryliden]cyclohexa-2,5-dien-1-yliden]dimethylammoniumchlorid
[4-[4,4'-bis(dimethylamino)benzhydrylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium chloride
12416 Violet
Adergon
Aizen Crystal Violet
Aniline violet
Aniline violet pyoktanine
Atmonil
Avermin
Basic Violet 3
Basic Violet BN
Basonyl Violet 610
C.I. basic violet 003
C.I. Basic Violet 3
Calcozine Violet 6BN
Calcozine Violet C
Chlorure de [4-[4,4'-bis(dimethylamino)benzhydrylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium
chlorure de [4-[4,4'-bis(dimethylamino)benzhydrylidene]cyclohexa-2,5-diene-1-ylidene]dimethylammonium
cloruro de [4-[4,4'-bis(dimetilamino)bencidriliden]ciclohexa-2,5-dien-1-iliden]dimetilamonio
Crystal Violet 10B
Crystal Violet 5BO
Crystal Violet 6B
Crystal Violet 6BO
Crystal Violet AO
Crystal Violet AON
Crystal Violet BP
Crystal Violet BPC
Crystal Violet chloride
Crystal Violet FN
Crystal Violet HL 2
Crystal Violet Indicator
Crystal Violet O
Crystal Violet Pure DSC
Crystal Violet Pure DSC Brilliant
Crystal Violet SS
CRYSTAL VIOLET STAIN
Crystal Violet Technical
Crystal Violet USP
Gentersal
Gentiaverm
Genticid
Gentioletten
Hecto Violet R
Hectograph Violet SR
Hexamethyl violet
HEXAMETHYLPARAROSANILINE CHLORIDE
Hidaco Brilliant Crystal Violet
KRISTALLVIOLETT
Meroxyl
Meroxylan
Meroxylan-Wander
Meroxyl-Wander
Methanaminium, N-[4-[bis[4-(dimethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, chloride (1:1)
Methyl Violet 10B
Methyl Violet 10BD
Methyl Violet 10BK
Methyl Violet 10BN
Methyl Violet 10BNS
Methyl Violet 10BO
Methyl Violet 5BNO
Methyl Violet 5BO
Methylrosaniline chloride
Methylrosanilinium chloride
Mitsui Crystal Violet
Oxiuran
Oxycolor
Oxyozyl
Pararosaniline, N,N,N',N',N'',N''-hexamethyl-, chloride
Plastoresin Violet 5BO
Pyoktanin
Sanyo Fanal Violet R
Vermicid
Violet CP
Violet XXIII
Aizen Crystal Violet Extra Pure
Caswell No. 264A
Crystal Violet chloride salt
Crystal Violet Extra Pure
Crystal Violet Extra Pure APN
Crystal Violet Extra Pure APNX
Crystal Violet HL2
EINECS 208-953-6
EPA Pesticide Chemical Code 039502
Hexamethyl p-rosaniline hydrochloride
Hidaco Crystal Violet
Methylrosanilini chloridum
Methylrosanilinum chloratum
NCI-C55969
NSC 3090
Paper Blue R
Pyoverm
Violet cristallise
Genapax
Chlorure de methylrosanilinum
Cloruro de metilrosanilina
Kristall-violett
Methylrosanilinchlorid
Methylrosanilinii chloridum
Metilrosanilinio cloruro
Violet gencianova
Violet krystalova
Violet zasadita 3
UNII-J4Z741D6O5 FDA Registry Number
Hexamethyl para rosaniline chloride
(4-{bis[-(dimethylamino)phenyl]methylene}-2,5-cyclohexadien-1-ylidene)dimethylammonium chloride
Bismuth Violet
Blaues pyoktanin
Brilliant Violet 5B
C.I. Basic violet 3
CI 42555
CI Basic Violet 3
Gentianaviolett
N-(-4-{bis[4-(dimethylamino)phenyl]methylene}2,5-cyclohexadien-1-ylidene)-N-methyltrimethanaminium chloride
N-(4-{bis[4-(dimethylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium
hexamethylpararosaniline chloride
23355-47-7 Deleted CAS-RN
7077-31-8 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

6640th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

5.33e-08

6.77e-06

Ages 12-19

5.66e-08

7.41e-06

Ages 20-65

4.52e-08

5.18e-06

Ages 65+

4.90e-08

5.14e-06

BMI > 30

4.18e-08

3.39e-06

BMI < 30

5.67e-08

7.66e-06

Repro. Age Females

5.51e-08

5.38e-06

Females

4.48e-08

1.05e-05

Males

3.15e-08

3.62e-06

Total

6.27e-08

5.02e-06

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Executive Summary

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