2-Nitroethanol
PubChem CID: 12252
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| Compound Synonyms | 2-NITROETHANOL, 625-48-9, Ethanol, 2-nitro-, 2-nitroethan-1-ol, 2-Nitro-ethanol, .beta.-Nitroethanol, CCRIS 6076, EINECS 210-895-1, MFCD00007405, NSC 16151, BRN 1633753, DTXSID8025751, AI3-28038, .beta.-Nitroethyl alcohol, DTXCID805751, 4-01-00-01388 (Beilstein Handbook Reference), beta-Nitroalcohol, beta-Nitroethanol, 2-Nitroethanol, NSC 16151, ss-Nitroethano, , NSC16151, 2-Nitro-1-ethanol, beta-Nitroethyl alcohol, 2-Nitroethanol, 97%, MLS002152877, CHEMBL324774, 1-NITRO-2-HYDROXYETHANE, HMS3039F14, Tox21_200622, AC1643, NSC-16151, AKOS009085428, AB00877, CS-W013741, FN07840, NCGC00091621-01, NCGC00091621-02, NCGC00258176-01, CAS-625-48-9, SMR001224491, SY008757, 2-Nitroethanol, purum, >=95.0% (GC), DB-054194, N0368, NS00035065, EN300-23939, Q22668732, 210-895-1 |
|---|---|
| Topological Polar Surface Area | 66.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 6.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 47.2 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9NUW8, P00352, Q962Y6, P83916, P84022, P04637, Q16236 |
| Iupac Name | 2-nitroethanol |
| Prediction Hob | 1.0 |
| Target Id | NPT50, NPT94 |
| Xlogp | -0.4 |
| Molecular Formula | C2H5NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIPMDPDAFINLIV-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.943 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.421 |
| Compound Name | 2-Nitroethanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 91.0269 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 91.0269 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 91.07 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.008009199999999939 |
| Inchi | InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2 |
| Smiles | C(CO)[N+](=O)[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all