Success!

Failed to copy.

LHRH, phe(2)-N-epsilon-(2,4)-dinitrophenol-lys(6)-
100304-55-0 | DTXSID20143125

Searched by CAS-RN: Found 1 result for '100304-55-0'.

Image not found
Intrinsic Properties

Molecular Formula: C68H88N18O17

Average Mass: 1429.561 g/mol

Monoisotopic Mass: 1428.657483 g/mol

Structural Identifiers

IUPAC Name: 5-Oxo-D-prolyl-D-phenylalanyl-D-tryptophyl-L-seryl-L-tyrosyl-N6-(2,4-dinitrophenyl)-D-lysyl-L-leucyl-L-arginyl-L-prolylglycinamide

SMILES: CC(C)C[C@H](NC(=O)[C@@H](CCCCNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O

InChI String: InChI=1S/C68H88N18O17/c1-38(2)30-50(61(93)78-49(17-10-28-73-68(70)71)67(99)84-29-11-18-55(84)66(98)75-36-57(69)89)79-59(91)47(16-8-9-27-72-46-24-21-42(85(100)101)34-56(46)86(102)103)77-62(94)52(32-40-19-22-43(88)23-20-40)81-65(97)54(37-87)83-64(96)53(33-41-35-74-45-15-7-6-14-44(41)45)82-63(95)51(31-39-12-4-3-5-13-39)80-60(92)48-25-26-58(90)76-48/h3-7,12-15,19-24,34-35,38,47-55,72,74,87-88H,8-11,16-18,25-33,36-37H2,1-2H3,(H2,69,89)(H,75,98)(H,76,90)(H,77,94)(H,78,93)(H,79,91)(H,80,92)(H,81,97)(H,82,95)(H,83,96)(H4,70,71,73)/t47-,48-,49+,50+,51-,52+,53-,54+,55+/m1/s1

InChIKey: BSNGEDCGOOMPDX-SEHSELDVSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID20143125 (accessed May 25, 2018), LHRH, phe(2)-N-epsilon-(2,4)-dinitrophenol-lys(6)-

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.60 (5)

-

3.06

-

0.59 to 3.90

-

Water Solubility

-

2.49e-03 (4)

-

1.81e-08

-

8.46e-12 to 9.97e-03

mol/L

Density

-

1.70 (2)

-

1.70

-

1.50 to 1.90

g/cm^3

Flash Point

-

1220 (1)

- - - -

°C

Melting Point

-

359 (4)

-

283

-

162 to 709

°C

Boiling Point

-

983 (3)

-

358

-

302 to 2290

°C

Surface Tension

-

68.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.82e-10 (2)

-

6.82e-10

-

5.84e-23 to 1.36e-09

mmHg

LogKoa: Octanol-Air

-

9.64 (1)

- - - - -

Henry's Law

-

2.64e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.70 (1)

- - - - -

Molar Refractivity

-

366 (1)

- - - -

cm^3

Molar Volume

-

952 (1)

- - - -

cm^3

Polarizability

-

145 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.60 (5)

3.06

0.59 to 3.90

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.39

Not Available

Not Available

NICEATM

3.06

Not Available

Available

ACD/Labs Consensus

0.59

Not Available

Not Available

ACD/Labs

3.07

Not Available

Not Available

OPERA

3.90

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.49e-03 (4)

1.81e-08

8.46e-12 to 9.97e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.46e-12 mol/L

Not Available

Not Available

NICEATM

1.19e-10 mol/L

Not Available

Available

OPERA

9.97e-03 mol/L

OPERA Model Report

Available

TEST

3.61e-08 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.70 (2)

1.70

1.50 to 1.90

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.50 g/cm^3

Not Available

Not Available

TEST

1.90 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

1220 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1220 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

359 (4)

283

162 to 709

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

217 °C

Not Available

Available

OPERA

162 °C

OPERA Model Report

Available

TEST

709 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

983 (3)

358

302 to 2290

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2290 °C

Not Available

Not Available

NICEATM

302 °C

Not Available

Available

OPERA

358 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

68.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

68.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.82e-10 (2)

6.82e-10

5.84e-23 to 1.36e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.84e-23 mmHg

Not Available

Available

OPERA

1.36e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.64

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.64e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.64e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.70 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.70

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

366 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

366 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

952 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

952 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

145 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

31400 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.86e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

115 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.03e-01 (1)

- - - -

days

Bioconcentration Factor

-

34.0 (2)

-

34.0

-

10.4 to 57.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

31400 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

31400 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.86e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.86e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

115 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

115 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.03e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.03e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

34.0 (2)

34.0

10.4 to 57.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

57.7

Not Available

Available

OPERA

10.4

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
LHRH, phe(2)-N-epsilon-(2,4)-dinitrophenol-lys(6)-
5-Oxo-D-prolyl-D-phenylalanyl-D-tryptophyl-L-seryl-L-tyrosyl-N6-(2,4-dinitrophenyl)-D-lysyl-L-leucyl-L-arginyl-L-prolylglycinamide
Glycinamide, 5-oxo-D-prolyl-D-phenylalanyl-D-tryptophyl-L-seryl-L-tyrosyl-N6-(2,4-dinitrophenyl)-D-lysyl-L-leucyl-L-arginyl-L-prolyl-
100304-55-0 Active CAS-RN
GNRH, phe(2)-N-epsilon-(2,4)-dinitrophenol-lys(6)-
LHRH, phenylalanyl(2)-N-epsilon-(2,4)-dinitrophenollysine(6)-
2-Phe-2,4-N-epsilon-dinitrophenol-6-lys-LHRH
PL-Dnp-LHRH
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound