(+-)-Tropic acid
PubChem CID: 10726
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| Compound Synonyms | TROPIC ACID, dl-Tropic acid, 552-63-6, 3-hydroxy-2-phenylpropanoic acid, 529-64-6, 3-Hydroxy-2-phenylpropionic acid, 2-Phenylhydracrylic acid, (+-)-tropic acid, alpha-(Hydroxymethyl)benzeneacetic acid, Hydracrylic acid, 2-phenyl-, MFCD00004255, (+/-)-Tropic acid, beta-hydroxyhydratropic acid, alpha-(Hydroxymethyl)phenylacetic acid, Hydratropic acid, beta-hydroxy-, alpha-Phenyl-beta-hydroxypropionic acid, alpha-Toluic acid, alpha-(hydroxymethyl)-, Benzeneacetic acid, alpha-(hydroxymethyl)-, 28845-94-5, Benzeneacetic acid, .alpha.-(hydroxymethyl)-, Hydratropic acid, .beta.-hydroxy-, (1)-(Hydroxymethyl)phenylacetic acid, NSC-20990, 9RM4U80765, Tropicacid, (+/-)-2-Phenyl-3-hydroxypropionic acid, 2-phenylhydracrylate, (2RS)-3-Hydroxy-2-phenylpropanoic Acid (Tropic Acid), Tropicamide impurity C, tropasaure, di-Tropic acid, MFCD00211261, MFCD00211262, 3-Hydroxy-2-phenylpropanoicacid, UNII-9RM4U80765, 3-hydroxy-2-phenyl-propanoic acid, Racemic tropic acid, EINECS 208-465-3, EINECS 209-020-6, b-Hydroxyhydratropate, NSC 20990, Tropic acid, 98%, (+-)-Tropate, beta-Hydroxyhydratropate, Tropic acid (Standard), b-Hydroxyhydratropic acid, TROPIC ACID [MI], Tropic acid, (R)-isomer, Tropic acid, (S)-isomer, bmse000413, alpha-Phenylhydracrylic acid, Cambridge id 5132935, a-Phenyl-b-hydroxypropionate, Tropic acid, (+-)-isomer, Oprea1_210445, Tropic acid, monosodium salt, 3-Hydroxy-2-phenylpropionate, a-(Hydroxymethyl)phenylacetate, SCHEMBL468727, a-(Hydroxymethyl)benzeneacetate, Tropic acid, (.+/-.)-, a-Phenyl-b-hydroxypropionic acid, CHEBI:30765, 2-phenyl-3-hydroxypropanoic acid, DTXSID90862179, a-(hydroxymethyl)phenylacetic acid, alpha-(Hydroxymethyl)phenylacetate, alpha-(Hydroxymethyl)benzeneacetate, alpha-Phenyl-beta-hydroxypropionate, HMS1577B17, TROPIC ACID, (+/-)-, 2-hydroxymethyl-2-phenylacetic acid, HY-W041194R, NSC20990, RAA20215, BBL010661, s5689, STK801680, AKOS005609216, CS-W021934, FT31509, HY-W041194, PS-5286, SDCCGMLS-0064629.P001, (S)-3-hydroxy-2-phenyl-propionic acid, 2-PHENYL-3-HYDROXYPROPIONIC ACID, AC-23896, FT183081, SY009488, SY030594, SY212594, DB-372148, NS00042941, T0533, Tropic acid, Vetec(TM) reagent grade, 98%, TROPICAMIDE IMPURITY C [EP IMPURITY], Tropic acid 3-Hydroxy-2-phenylpropanoic acid, .alpha.-Toluic acid, .alpha.-(hydroxymethyl)-, C01456, EN300-105884, (+/-)-3-HYDROXY-2-PHENYLPROPIONIC ACID, (2RS)-3-HYDROXY-2-PHENYLPROPANOIC ACID, ATROPINE SULFATE IMPURITY C [EP IMPURITY], Q2823318, Z1080722424, 9392A742-913E-4F50-B2BE-B3E01B793DD6, Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (.+/-.)-, BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (+/-)-, 3-Hydroxy-2-phenylpropionic acid, Hyoscine butylbromide EP Impurity B, 2-Phenylhydracrylic acid, 3-Hydroxy-2-phenylpropionic acid, DL-Tropic acid, Tropicamide impurity C, European Pharmacopoeia (EP) Reference Standard |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OCCcccccc6))))))C=O)O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Beta hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309 |
| Iupac Name | 3-hydroxy-2-phenylpropanoic acid |
| Prediction Hob | 1.0 |
| Class | Hydroxy acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Beta hydroxy acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JACRWUWPXAESPB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -0.732 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.551 |
| Synonyms | (+-)-Tropic acid, 2-Phenylhydracrylic acid, 3-Hydroxy-2-phenylpropionic acid, alpha-(Hydroxymethyl)benzeneacetic acid, alpha-(Hydroxymethyl)phenylacetic acid, alpha-Phenyl-beta-hydroxypropionic acid, beta-Hydroxyhydratropic acid, Tropic acid, (+-)-Tropate, 2-Phenylhydracrylate, 3-Hydroxy-2-phenylpropionate, a-(Hydroxymethyl)benzeneacetate, a-(Hydroxymethyl)benzeneacetic acid, alpha-(Hydroxymethyl)benzeneacetate, Α-(hydroxymethyl)benzeneacetate, Α-(hydroxymethyl)benzeneacetic acid, a-(Hydroxymethyl)phenylacetate, a-(Hydroxymethyl)phenylacetic acid, alpha-(Hydroxymethyl)phenylacetate, Α-(hydroxymethyl)phenylacetate, Α-(hydroxymethyl)phenylacetic acid, a-Phenyl-b-hydroxypropionate, a-Phenyl-b-hydroxypropionic acid, alpha-Phenyl-beta-hydroxypropionate, Α-phenyl-β-hydroxypropionate, Α-phenyl-β-hydroxypropionic acid, b-Hydroxyhydratropate, b-Hydroxyhydratropic acid, beta-Hydroxyhydratropate, Β-hydroxyhydratropate, Β-hydroxyhydratropic acid, Tropic acid, monosodium salt, alpha-Phenylhydracrylic acid, Tropic acid, (+-)-isomer, Tropic acid, (S)-isomer, Tropic acid, (R)-isomer, Tropate, tropic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | (+-)-Tropic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.5273911999999998 |
| Inchi | InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) |
| Smiles | C1=CC=C(C=C1)C(CO)C(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta hydroxy acids and derivatives |
- 1. Outgoing r'ship
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FOUND_INto/from Datura Ferox (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Datura Innoxia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1271971 - 6. Outgoing r'ship
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FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Datura Tatula (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Datura Wrightii (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Dracocephalum Stramonium (Plant) Rel Props:Reference: