Mandelic Acid
PubChem CID: 1292
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| Compound Synonyms | MANDELIC ACID, dl-Mandelic acid, 90-64-2, 2-hydroxy-2-phenylacetic acid, 611-72-3, Phenylglycolic acid, Amygdalic acid, Paramandelic acid, Racemic mandelic acid, Uromaline, Almond acid, p-Mandelic acid, (RS)-Mandelic acid, 2-Phenylglycolic acid, Hydroxy(phenyl)acetic acid, Phenylhydroxyacetic acid, Glycolic acid, phenyl-, Acido mandelico, Kyselina mandlova, (+-)-Mandelic acid, alpha-Hydroxyphenylacetic acid, 2-Phenyl-2-hydroxyacetic acid, alpha-Hydroxy-alpha-toluic acid, (+/-)-alpha-Hydroxyphenylacetic acid, 2-Hydroy-2-phenylacetic acid, DL-Hydroxy(phenyl)acetic acid, Benzeneacetic acid, alpha-hydroxy-, NSC 7925, (+-)-alpha-Hydroxybenzeneacetic acid, alpha-Hydroxybenzeneacetic acid, (+/-)-mandelic acid, 2-hydroxy-2-phenyl-acetic acid, (+-)-2-Hydroxy-2-phenylethanoic acid, alpha-Toluic acid, alpha-hydroxy-, DL-2-Hydroxy-2-phenylacetic acid, Kyselina 2-fenyl-2-hydroxyethanova, UNII-NH496X0UJX, NSC-7925, (+-)-alpha-Hydroxyphenylacetic acid, EINECS 202-007-6, EINECS 210-277-1, NH496X0UJX, Benzeneacetic acid, .alpha.-hydroxy-, alpha-Hydroxybenzeneacetic acid, (+-)-, .alpha.-Hydroxyphenylacetic acid, CHEBI:35825, AI3-06293, (+/-)-alpha-Hydroxybenzeneacetic acid, DTXSID6023234, 2-Hydroxy-2-phenylethanoic acid, .alpha.-Hydroxy-.alpha.-toluic acid, .alpha.-Toluic acid, .alpha.-hydroxy-, (+)-Mandelate, XXI, Benzeneacetic acid, .alpha.-hydroxy-, (.+/-.)-, mandelic-acid, MANDELIC ACID (MART.), MANDELIC ACID [MART.], MANDELIC ACID (USP-RS), MANDELIC ACID [USP-RS], Mandelic acid [USP], DL-Amygdalic Acid, DL-Mandelicacid, Acido mandelico [Italian], Kyselina mandlova [Czech], GLYCOPYRRONIUM BROMIDE IMPURITY C (EP IMPURITY), GLYCOPYRRONIUM BROMIDE IMPURITY C [EP IMPURITY], HOMATROPINE HYDROBROMIDE IMPURITY C (EP IMPURITY), HOMATROPINE HYDROBROMIDE IMPURITY C [EP IMPURITY], HOMATROPINE METHYLBROMIDE IMPURITY C (EP IMPURITY), HOMATROPINE METHYLBROMIDE IMPURITY C [EP IMPURITY], Mandelsaeure, Kyselina 2-fenyl-2-hydroxyethanova [Czech], Benzoglycolic acid, Phenylacetic acid, alpha-hydroxy-, NCGC00166022-01, l(+)mandelic acid, (+) mandelic acid, (+)-mandelic acid, SAMMA, hyroxyphenylacetic acid, l (+)-mandelic acid, Mandelic acid, 99%, (-)-Mandelate, XX, hydroxyphenyl acetic acid, 81432-25-9, Benzeneacetic acid, .alpha.-hydroxy-, (.alpha.R)-, Mandelic acid (Standard), Pregabalin EP Impurity C, WLN: QYR&VQ, hydroxy-phenyl-acetic acid, Mandelic acid, >=99%, DL-Mandelic acid, 99%, MANDELIC ACID [MI], SCHEMBL1050, (.+/-.)-Mandelic acid, CHEMBL1609, 2-Hydroxy-2-phenylaceticacid, MLS001074208, DTXCID203234, MANDELIC ACID [WHO-DD], .alpha.-Phenylhydroxyacetic acid, BDBM92715, NSC7925, 2-oxidanyl-2-phenyl-ethanoic acid, HMS2230F19, HMS3371M20, HMS3373A03, acetic acid, 2-hydroxy-2-phenyl-, (2rs)-hydroxy(phenyl)ethanoic acid, HY-W015591R, VCA83871, BBL028097, MFCD00064250, s3363, STL283951, AKOS000118795, AKOS016050628, CS-W016307, DB13218, HY-W015591, KS-1423, NCGC00166023-01, NCGC00166269-01, PHENYLACETIC ACID, alpha--HYDROXY-, (.+/-.)-alpha-Hydroxybenzeneacetic acid, AC-12228, SMR000653543, SY001645, SY001670, DB-016128, DB-016158, DS-000887, M0038, NS00001311, Benzeneacetic acid, .alpha.-hydroxy-, ( )-, Benzeneacetic acid, .alpha.-hydroxy-, (S)-, EN300-19482, PHENYLACETIC ACID, .ALPHA.--HYDROXY-, DL-Mandelic acid, analytical reference material, MLS-0090887.0001, A833072, AE-562/40233036, Q412293, (2RS)-2-Hydroxy-2-phenylacetic Acid (Mandelic Acid), BRD-A91448670-001-06-4, Mandelic Acid ((2RS)-2-Hydroxy-2-phenylacetic Acid), 14A53E4A-8315-42A7-9D60-DE06CCBB1AF9, F2191-0202, Z104473974, Mandelic acid, United States Pharmacopeia (USP) Reference Standard, D-2-Hydroxy-2-phenylacetic acid, (S)-(+)-alpha-Hydroxyphenylacetic acid, 202-007-6, 32518-00-6, a-Hydroxy-benzeneacetic acid, Hydroxy(phenyl)acetic acid, 2-Phenylglycolic acid, 2-Hydroxy-2-phenylacetic acid, alpha-Hydroxyphenylacetic acid, R(-)-Mandelic acid |
|---|---|
| Ghose Rule | False |
| 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 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OCcccccc6))))))C=O)O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 138.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q969S8, P02545, P0DMV8, P35236, P00811, P04406, P11142, Q64346, O75164, O89049, Q9UBT6, Q66HS9, P53987 |
| Iupac Name | 2-hydroxy-2-phenylacetic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT483 |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWYDHOAUDWTVEP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -1.279 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.711 |
| Synonyms | mandelic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | Mandelic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 152.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.4455601636363633 |
| Inchi | InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) |
| Smiles | C1=CC=C(C=C1)C(C(=O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Reference:ISBN:9788185042145 - 9. Outgoing r'ship
FOUND_INto/from Prunus Zippeliana (Plant) Rel Props:Reference:ISBN:9788185042145