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Uroporphyrin I ethyl ester

PubChem CID
44134992
Structure
Uroporphyrin I ethyl ester_small.png
Molecular Formula
Synonyms
  • UROPORPHYRIN I ETHYL ESTER
  • 54090-85-6
  • 2-[7,12,17-tris(carboxymethyl)-3,8,13,18-tetrakis(3-ethoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]acetic acid
  • Uroporphyrin I ethyl ester from bovine porphyric urine
  • DTXSID80657576
Molecular Weight
943.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-08-08
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Uroporphyrin I ethyl ester.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[7,12,17-tris(carboxymethyl)-3,8,13,18-tetrakis(3-ethoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C48H54N4O16/c1-5-65-45(61)13-9-25-29(17-41(53)54)37-22-34-27(11-15-47(63)67-7-3)31(19-43(57)58)39(51-34)24-36-28(12-16-48(64)68-8-4)32(20-44(59)60)40(52-36)23-35-26(10-14-46(62)66-6-2)30(18-42(55)56)38(50-35)21-33(25)49-37/h21-24,49-50H,5-20H2,1-4H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

PCDVIWJUMUKZAU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCOC(=O)CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CC(=O)O)CCC(=O)OCC)C(=C4CCC(=O)OCC)CC(=O)O)C(=C3CCC(=O)OCC)CC(=O)O)CC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C48H54N4O16
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

54090-85-6

2.3.2 DSSTox Substance ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
943.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
18
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
28
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
942.35348165 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
942.35348165 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
312Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
68
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1770
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2021.05.07)

5 Chemical Vendors

6 Information Sources

  1. EPA DSSTox
    2,2',2'',2'''-[3,8,13,18-Tetrakis(3-ethoxy-3-oxopropyl)porphyrin-2,7,12,17-tetrayl]tetraacetic acid
    https://comptox.epa.gov/dashboard/DTXSID80657576
  2. PubChem
CONTENTS