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Aristolochic acid
313-67-7 | DTXSID0040969

Searched by Approved Name: Found 1 result for 'Aristolochic acid'.

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Intrinsic Properties

Molecular Formula: C17H11NO7

Average Mass: 341.275 g/mol

Monoisotopic Mass: 341.053552 g/mol

Structural Identifiers

IUPAC Name: 8-Methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid

SMILES: COC1=C2C=C(C3=C(C=C4OCOC4=C3C2=CC=C1)C(O)=O)[N+]([O-])=O

InChI String: InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)

InChIKey: BBFQZRXNYIEMAW-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/DTXSID0040969 (accessed April 24, 2018), Aristolochic 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

-

3.32 (5)

-

3.41

-

2.39 to 4.19

-

Water Solubility

-

5.92e-06 (4)

-

5.57e-06

-

1.72e-07 to 1.24e-05

mol/L

Density

-

1.57 (2)

-

1.57

-

1.57

g/cm^3

Flash Point

-

311 (2)

-

311

-

296 to 326

°C

Melting Point

271 (2)

224 (4)

271

243

260 to 281

153 to 257

°C

Boiling Point

616 (1)

483 (5)

-

536

616

337 to 616

°C

Surface Tension

-

77.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.46e-10 (4)

-

6.90e-11

-

5.20e-16 to 4.45e-10

mmHg

LogKoa: Octanol-Air

-

10.5 (1)

- - - - -

Henry's Law

-

9.60e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.75 (1)

- - - - -

Molar Refractivity

-

88.3 (1)

- - - -

cm^3

Molar Volume

-

217 (1)

- - - -

cm^3

Polarizability

-

35.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.32 (5)

3.41

2.39 to 4.19

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.19

Not Available

Not Available

NICEATM

2.39

Not Available

Available

ACD/Labs Consensus

3.58

Not Available

Not Available

ACD/Labs

3.41

Not Available

Not Available

OPERA

3.04

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.92e-06 (4)

5.57e-06

1.72e-07 to 1.24e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.72e-07 mol/L

Not Available

Not Available

NICEATM

3.75e-07 mol/L

Not Available

Available

OPERA

1.24e-05 mol/L

OPERA Model Report

Available

TEST

1.08e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.57 (2)

1.57

1.57

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57 g/cm^3

Not Available

Not Available

TEST

1.57 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

311 (2)

311

296 to 326

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

326 °C

Not Available

Not Available

TEST

296 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

271 (2)

271

260 to 281

Predicted

224 (4)

243

153 to 257

Experimental

Source

Result

Biosynth

260 °C

LKT Labs

281 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

230 °C

Not Available

Not Available

NICEATM

256 °C

Not Available

Available

TEST

257 °C

TEST Report

Not Available

OPERA

153 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

616 (1)

-

616

Predicted

483 (5)

536

337 to 616

Experimental

Source

Result

Biosynth

616 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

536 °C

Not Available

Not Available

NICEATM

337 °C

Not Available

Available

ACD/Labs

616 °C

Not Available

Not Available

TEST

564 °C

TEST Report

Not Available

OPERA

360 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

77.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

77.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.46e-10 (4)

6.90e-11

5.20e-16 to 4.45e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.07e-11 mmHg

Not Available

Available

ACD/Labs

5.20e-16 mmHg

Not Available

Not Available

TEST

5.73e-11 mmHg

TEST Report

Not Available

OPERA

4.45e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.5

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.60e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.60e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.75

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

88.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

88.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

217 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

217 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

35.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

533000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.60 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.20 (1)

- - - -

days

Bioconcentration Factor

-

244 (3)

-

7.24

-

3.04 to 723

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

533000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

533000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.60 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.20 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.20 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

244 (3)

7.24

3.04 to 723

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

723

Not Available

Available

TEST

7.24

TEST Report

Not Available

OPERA

3.04

OPERA Model Report

Available

Found 27 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Aristolochic acid
8-Methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid
Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-
313-67-7 Active CAS-RN
Aristolochic acid I
Aristolochic acid A
Tardolyt
8-Methoxy-3,4-methylenedioxy-10-nitrophenanthrene-1-carboxylic acid
Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-
BRN 0345159
EINECS 206-238-3
3,4-Methylenedioxy-8-methoxy-10-nitro-1-phenanthrenecarboxylic acid
NSC 11926
NSC-50413
8-Methoxy-3,4-methylendioxxy-10-nitro-1-phenanthrencarbonsaeure
Aristolochiazaeure
NSC 50413
UNII-94218WFP5T FDA Registry Number
Aristolochic acid 1
8-methoxy-6-nitrophenanthol (3,4-d) 1,3-dioxole-5-carboxylic acid
Aristolochine
aristolochic acid A
aristolochic acid-I
aristolochin
12770-90-0 Deleted CAS-RN
61117-05-3 Deleted CAS-RN
1414787-57-7 Deleted CAS-RN
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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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