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Phenol, 3-methyl-5-nitro-, 1,1',1''-phosphate

PubChem CID
112436
Structure
Phenol, 3-methyl-5-nitro-, 1,1',1''-phosphate_small.png
Phenol, 3-methyl-5-nitro-, 1,1',1''-phosphate_3D_Structure.png
Molecular Formula
Synonyms
  • Phenol, 3-methyl-5-nitro-, phosphate (3:1) (ester)
  • 70624-16-7
  • DTXSID3072080
  • Phenol, 3-methyl-5-nitro-, 1,1',1''-phosphate
  • Phosphoric acid, tris(3-methyl-5-nitrophenyl)ester
Molecular Weight
503.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Phenol, 3-methyl-5-nitro-, 1,1',1''-phosphate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tris(3-methyl-5-nitrophenyl) phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C21H18N3O10P/c1-13-4-16(22(25)26)10-19(7-13)32-35(31,33-20-8-14(2)5-17(11-20)23(27)28)34-21-9-15(3)6-18(12-21)24(29)30/h4-12H,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

NYUYNOJFDIQXGE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1=CC(=CC(=C1)OP(=O)(OC2=CC(=CC(=C2)[N+](=O)[O-])C)OC3=CC(=CC(=C3)[N+](=O)[O-])C)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C21H18N3O10P
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
503.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
503.07298078 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
503.07298078 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
182Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
723
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Use and Manufacturing

6.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
Phenol, 3-methyl-5-nitro-, 1,1',1''-phosphate: INACTIVE

7 Classification

7.1 ChemIDplus

7.2 EPA DSSTox Classification

7.3 EPA TSCA and CDR Classification

7.4 EPA Substance Registry Services Tree

7.5 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    Phenol, 3-methyl-5-nitro-, 1,1′,1′′-phosphate
    https://commonchemistry.cas.org/detail?cas_rn=70624-16-7
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    Phenol, 3-methyl-5-nitro-, 1,1',1''-phosphate
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    Phenol, 3-methyl-5-nitro-, phosphate (3:1) (ester)
    https://comptox.epa.gov/dashboard/DTXSID3072080
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. Wikidata
    Phenol, 3-methyl-5-nitro-, phosphate (3:1) (ester)
    https://www.wikidata.org/wiki/Q81999972
  7. PubChem
  8. EPA Substance Registry Services
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS