Phthalic Acid-d4
PubChem CID: 16212019
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| Compound Synonyms | Phthalic Acid-d4, 87976-26-9, Phthalic-3,4,5,6-d4 acid, 3,4,5,6-tetradeuteriophthalic acid, Phthalic acid-phenyl-d4, NSC 5348-d4, 1,2-(Benzene-d4)dicarboxylic Acid, (~2~H_4_)Benzene-1,2-dicarboxylic acid, SCHEMBL1331351, HY-I0508S, DTXSID30583538, PHTHALIC ACID (RING-D4), XNGIFLGASWRNHJ-RHQRLBAQSA-N, (?H?)benzene-1,2-dicarboxylic acid, AKOS015894392, MS-22922, 1,2-benzene-3,4,5,6-d4-dicarboxylicacid, CS-0226233, ((2)H?)BENZENE-1,2-DICARBOXYLIC ACID, D98261, Phthalic-3,4,5,6-d4 acid, >=98 atom % D, >=98% (CP) |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 4.0 |
| Molecular Complexity | 177.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,5,6-tetradeuteriophthalic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C8H6O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNGIFLGASWRNHJ-RHQRLBAQSA-N |
| Fcsp3 | 0.0 |
| Logs | -1.794 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.734 |
| Compound Name | Phthalic Acid-d4 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.052 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 170.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5928697240943994 |
| Inchi | InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i1D,2D,3D,4D |
| Smiles | [2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)O)[2H])[2H] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients