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Actinomycin D
50-76-0 | DTXSID9020031

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID9020031'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C62H86N12O16

Average Mass: 1255.438 g/mol

Monoisotopic Mass: 1254.628475 g/mol

Structural Identifiers

IUPAC Name: 2-Amino-4,6-dimethyl-3-oxo-N1,N9-bis(6S,9R,10S,13R,18aS)[2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-di(propan-2-yl)hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-3H-phenoxazine-1,9-dicarboxamide

SMILES: [H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C

InChI String: InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1

InChIKey: RJURFGZVJUQBHK-IIXSONLDSA-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/DTXSID9020031 (accessed April 22, 2018), Actinomycin D

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

-

-0.573 (5)

-

-0.910

-

-4.03 to 2.38

-

Water Solubility

-

6.03e-04 (4)

-

3.66e-06

-

3.46e-11 to 2.41e-03

mol/L

Density

-

1.45 (2)

-

1.45

-

1.43 to 1.47

g/cm^3

Flash Point

-

868 (2)

-

868

-

792 to 943

°C

Melting Point

252 (1)

288 (4)

-

285

252

160 to 421

°C

Boiling Point

-

987 (4)

-

877

-

294 to 1900

°C

Surface Tension

-

53.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.42e-11 (3)

-

1.71e-22

-

0.0 to 2.23e-10

mmHg

LogKoa: Octanol-Air

-

9.64 (1)

- - - - -

Henry's Law

-

1.29e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

324 (1)

- - - -

cm^3

Molar Volume

-

881 (1)

- - - -

cm^3

Polarizability

-

128 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.573 (5)

-0.910

-4.03 to 2.38

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.910

Not Available

Not Available

NICEATM

2.38

Not Available

Available

ACD/Labs Consensus

-2.38

Not Available

Not Available

ACD/Labs

-4.03

Not Available

Not Available

OPERA

2.07

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.03e-04 (4)

3.66e-06

3.46e-11 to 2.41e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.33e-09 mol/L

Not Available

Not Available

NICEATM

3.46e-11 mol/L

Not Available

Available

TEST

7.31e-06 mol/L

TEST Report

Not Available

OPERA

2.41e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.45 (2)

1.45

1.43 to 1.47

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.43 g/cm^3

Not Available

Not Available

TEST

1.47 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

868 (2)

868

792 to 943

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

792 °C

Not Available

Not Available

TEST

943 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

252 (1)

-

252

Predicted

288 (4)

285

160 to 421

Experimental

Source

Result

Chemodex

252 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

221 °C

Not Available

Available

TEST

421 °C

TEST Report

Not Available

OPERA

160 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

987 (4)

877

294 to 1900

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1900 °C

Not Available

Not Available

NICEATM

294 °C

Not Available

Available

ACD/Labs

1390 °C

Not Available

Not Available

OPERA

367 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

53.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.42e-11 (3)

1.71e-22

0.0 to 2.23e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.71e-22 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

2.23e-10 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

1.29e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.29e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

324 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

324 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

881 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

881 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

128 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

128 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

15400 (2)

-

15400

-

8.61e-01 to 30900

L/kg

Atmos. Hydroxylation Rate

-

1.85e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

15.2 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.25 (1)

- - - -

days

Bioaccumulation Factor

-

8.95e-01 (1)

- - - - -

Bioconcentration Factor

-

3.04 (4)

-

2.96

-

8.95e-01 to 5.35

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

15400 (2)

15400

8.61e-01 to 30900

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.61e-01 L/kg

Not Available

Not Available

OPERA

30900 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.85e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.85e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

15.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

15.2 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.25 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

8.95e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.95e-01

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.04 (4)

2.96

8.95e-01 to 5.35

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.95e-01

Not Available

Not Available

EPISUITE

3.16

Not Available

Not Available

NICEATM

2.76

Not Available

Available

OPERA

5.35

OPERA Model Report

Available

Found 48 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Actinomycin D
2-Amino-4,6-dimethyl-3-oxo-N1,N9-bis(6S,9R,10S,13R,18aS)[2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-di(propan-2-yl)hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-3H-phenoxazine-1,9-dicarboxamide
3H-Phenoxazine-1,9-dicarboxamide, 2-amino-N1,N9-bis(6S,9R,10S,13R,18aS)[hexadecahydro-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxo-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-4,6-dimethyl-3-oxo-
50-76-0 Active CAS-RN
Dactinomycin
1H-Pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecine, cyclic peptide deriv.
3H-Phenoxazine, actinomycin D deriv.
Stereoisomer of N,N'-[(2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-diyl)bis[carbonylimino[2-(1-hydroxyethyl)-1-oxo-2,1-ethanediyl]imino[2-(1-methylethyl)-1-oxo-2,1-ethanediyl]-1,2-pyrrolidinediylcarbonyl(methylimino)(1-oxo-2,1-ethanediyl)]]bis[N-methyl-L-valine] di-ξ-lactone
3H-Phenoxazine-1,9-dicarboxamide, 2-amino-N,N'-bis(hexadecahydro-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl)-4,6-dimethyl-3-oxo-
Actactinomycin A IV
Actinomycin 7
Actinomycin AIV
Actinomycin C1
Actinomycin I1
Actinomycin IV
Actinomycin X1
Actinomycindioic D acid, dilactone
Chounghwamycin B
Cosmegen
dactinomicina
Dactinomycin D
dactinomycine
Dilactone actinomycin D acid
Dilactone actinomycindioic D acid
Lyovac cosmegen
Meractinomycin
NCI C04682
NSC 3053
Oncostatin K
Actinomycin I
Actinomycin X 1
Actinomycin 11 cosmegen
Actinomycin A IV
Actinomycin C(sub1)
Actinomycin I(sub 1)
Actinomycin-(threo-val-pro-sar-meval)
AD (VAN)
Antibiotic from Streptomyces parvullus
EINECS 200-063-6
NCI-C04682
3H-Phenoxazine-1,9-dicarboxamide, 2-amino-N,N'-bis(hexadecahydro-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxo-1H-pyrrolo(2,1-i)(1,4,7,10,13)oxatetra-azacyclohexadecin-10-yl)-4,6-dimethyl-3-oxo-
Dactinomycinum
UNII-1CC1JFE158 FDA Registry Number
Cosmegen Lyovac
Lyovac-Cosmegen
1402-51-3 Deleted CAS-RN
1402-58-0 Deleted CAS-RN
1421227-25-9 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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