1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-
PubChem CID: 951
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| Compound Synonyms | 138-65-8, dl-Noradrenaline, dl-Norepinephrine, 4-(2-amino-1-hydroxyethyl)benzene-1,2-diol, dl-Arterenol, 1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (+/-)-noradrenaline, NSC 294898, Norepinephrine, DL-, Levarterenol, L-Noradrenaline, [3H]NE, K294OAI79V, CHEBI:33569, NSC294898, NSC-294898, Noradrenalin, dl-, (+-)-Noradrenaline, 1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (.+/-.)-, 586-17-4, EINECS 205-337-9, UNII-K294OAI79V, Noradrop, MFCD00025592, xi-Norepinephrine, Noradrenaline,(+), (+/-)-norepinephrine, (.+-.)-Noradrenaline, (.+/-.)-Arterenol, (.+-.)-Norepinephrine, (1)-4-(2-Amino-1-hydroxyethyl)pyrocatechol, DL-[7-3H]norepinephrine, (.+/-.)-Noradrenaline, CHEMBL432, (.+/-.)-Norepinephrine, WLN: Z1YQR CQ DQ, SCHEMBL2610, NORADRENALINE DL FORM, GTPL484, BDBM35234, 1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (+-)-, DTXSID20858964, NORADRENALINE, (+/-)-, AAA13865, BCP04227, NOREPINEPHRINE DL-FORM [MI], 1, 4-(2-amino-1-hydroxyethyl)-, BENZYL ALCOHOL, alpha-(AMINOMETHYL)-3,4-DIHYDROXY-, (+-)-, PDSP1_001514, PDSP2_001498, AKOS000123495, AKOS022180874, CCG-204148, HR-0338, SDCCGSBI-0050041.P003, NCGC00185992-01, NCGC00185992-02, 1-(3,4-Dihydroxy)phenyl-2-aminoethanol, AC-10030, Benzyl alcohol,4-dihydroxy-, (.+-.)-, NS00078990, 4-(2-amino-1-hydroxy-ethyl)benzene-1,2-diol, EN300-245335, G77791, 1, 4-(2-amino-1-hydroxyethyl)-, (.+-.)-, 4-(2-Amino-1-hydroxyethyl)-1,2-benzenediol #, L000933, SR-01000075279-3, 4-[(1rs)-2-amino-1-hydroxyethyl]-1,2-benzenediol, benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-, Q27087994, 1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (dl)-, 1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (RS)-, 1,2-BENZENEDIOL, 4-(2-AMINO-1-HYDROXYETHYL)-, (+/-)-, Benzyl alcohol, .alpha.-(aminomethyl)-3,4-dihydroxy-, (.+/-.)-, DL-Arterenol, dl-Norepinephrine, EINECS 205-337-9, (+/-)-Noradrenaline, 104655-07-4, 622-681-9 |
|---|---|
| Topological Polar Surface Area | 86.7 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 12.0 |
| Description | Present in banana peel and pulp (Musa paradisiaca), red plum fruit (Prunus domestica), orange pulp (Citrus sinensis), potato tubers (Solanum tuberosum) and whole purslane (Portulaca oleracea). P. oleracea is the richest of these sources. xi-Norepinephrine is found in many foods, some of which are potato, green vegetables, alcoholic beverages, and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 142.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21728, O89049, Q96KQ7, O15648, P83916, P07378, Q96QE3, P39748, P11473, Q9UBT6, n.a., P22909, P26255 |
| Iupac Name | 4-(2-amino-1-hydroxyethyl)benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | -1.2 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Molecular Formula | C8H11NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFLSHLFXELFNJZ-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -1.471 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.567 |
| Substituent Name | Catecholamine, Benzyl alcohol, Aralkylamine, Secondary alcohol, 1,2-aminoalcohol, Hydrocarbon derivative, Aromatic alcohol, Primary amine, Organooxygen compound, Organonitrogen compound, Primary aliphatic amine, Amine, Alcohol, Aromatic homomonocyclic compound |
| Compound Name | 1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 169.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 169.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 169.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3457159999999999 |
| Inchi | InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2 |
| Smiles | C1=CC(=C(C=C1C(CN)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all