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Gabapentin
60142-96-3 | DTXSID0020074

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID0020074'.

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Intrinsic Properties

Molecular Formula: C9H17NO2

Average Mass: 171.24 g/mol

Monoisotopic Mass: 171.125929 g/mol

Structural Identifiers

IUPAC Name: [1-(Aminomethyl)cyclohexyl]acetic acid

SMILES: NCC1(CC(O)=O)CCCCC1

InChI String: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)

InChIKey: UGJMXCAKCUNAIE-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/DTXSID0020074 (accessed July 16, 2018), Gabapentin

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

-1.10 (1)

-0.247 (5)

-

-1.05

-1.10

-1.37 to 1.19

-

Water Solubility

-

8.62e-02 (4)

-

6.41e-02

-

2.38e-02 to 1.93e-01

mol/L

Density

-

1.08 (2)

-

1.08

-

1.06 to 1.10

g/cm^3

Flash Point

-

144 (2)

-

144

-

144 to 145

°C

Melting Point

163 (2)

195 (4)

163

186

162 to 164

108 to 301

°C

Boiling Point

-

324 (5)

-

299

-

275 to 456

°C

Surface Tension

-

47.1 (1)

- - - -

dyn/cm

Thermal Conductivity

-

173 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.47e-04 (4)

-

2.35e-04

-

6.96e-06 to 5.12e-04

mmHg

Viscosity

-

23.0 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.92 (1)

- - - - -

Henry's Law

-

4.87e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.49 (1)

- - - - -

Molar Refractivity

-

46.7 (1)

- - - -

cm^3

Molar Volume

-

162 (1)

- - - -

cm^3

Polarizability

-

18.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

-1.10 (1)

-

-1.10

Predicted

-0.247 (5)

-1.05

-1.37 to 1.19

Experimental

Source

Result

PhysPropNCCT

-1.10

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.37

Not Available

Not Available

NICEATM

-1.05

Not Available

Available

ACD/Labs Consensus

1.10

Not Available

Not Available

ACD/Labs

1.19

Not Available

Not Available

OPERA

-1.10

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.62e-02 (4)

6.41e-02

2.38e-02 to 1.93e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.62e-02 mol/L

Not Available

Not Available

NICEATM

1.02e-01 mol/L

Not Available

Available

TEST

2.38e-02 mol/L

TEST Report

Not Available

OPERA

1.93e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.08 (2)

1.08

1.06 to 1.10

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.06 g/cm^3

Not Available

Not Available

TEST

1.10 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

144 (2)

144

144 to 145

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

144 °C

Not Available

Not Available

TEST

145 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

163 (2)

163

162 to 164

Predicted

195 (4)

186

108 to 301

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

164 °C

LKT Labs

162 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

301 °C

Not Available

Not Available

NICEATM

169 °C

Not Available

Available

TEST

108 °C

TEST Report

Not Available

OPERA

204 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

324 (5)

299

275 to 456

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

456 °C

Not Available

Not Available

NICEATM

299 °C

Not Available

Available

ACD/Labs

314 °C

Not Available

Not Available

TEST

275 °C

TEST Report

Not Available

OPERA

276 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

47.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.1 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

173 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

173 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.47e-04 (4)

2.35e-04

6.96e-06 to 5.12e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.96e-06 mmHg

Not Available

Available

ACD/Labs

1.01e-04 mmHg

Not Available

Not Available

TEST

3.69e-04 mmHg

TEST Report

Not Available

OPERA

5.12e-04 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

23.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

23.0 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.92 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.92

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.87e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.87e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

46.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

162 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

162 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

127 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.31e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.72 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.69e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.41 (3)

-

1.23

-

1.35e-01 to 2.86

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

127 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

127 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.31e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.31e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.72 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.69e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.69e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.41 (3)

1.23

1.35e-01 to 2.86

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.35e-01

Not Available

Available

TEST

1.23

TEST Report

Not Available

OPERA

2.86

OPERA Model Report

Available

Found 24 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Gabapentin
[1-(Aminomethyl)cyclohexyl]acetic acid
Cyclohexaneacetic acid, 1-(aminomethyl)-
60142-96-3 Active CAS-RN
GBP
1-(Aminomethyl)cyclohexaneacetic acid
Cyclohexaneacetic acid, 1-(aminomethyl)-
Gabapen
gabapentine
gabapentino
Neurontin
BRN 2359739
EINECS 262-076-3
UNII-6CW7F3G59X FDA Registry Number
Fanatrex
Neuontin
Therapentin-90
Gralise
Sefelsa
2-[1-(aminomethyl)cyclohexyl]acetic acid
Aclonium
Gabapentinum
Gabapetin
Novo-Gabapentine
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

5558th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.74e-07

1.74e-05

Ages 12-19

1.67e-07

9.74e-06

Ages 20-65

1.30e-07

1.02e-05

Ages 65+

1.01e-07

8.80e-06

BMI > 30

1.11e-07

8.77e-06

BMI < 30

1.28e-07

8.73e-06

Repro. Age Females

1.01e-07

6.98e-06

Females

1.22e-07

7.94e-06

Males

1.09e-07

8.35e-06

Total

1.11e-07

8.27e-06

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