Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 6Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2270
- Core Entity Id
- 5711
- Source Entity Count
- 1
- Preferred Name
- 2-nitroethanol
- Name En
- Pubchem Id
- 12252
- Smiles Canonical
- C(CO)[N+](=O)[O-]
- Molecular Formula
- C2H5NO3
- Molecular Weight
- 91.0660
- Inchikey
- KIPMDPDAFINLIV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2
- Isomeric Smiles
- C(CO)[N+](=O)[O-]
- Cas Id
- Ob Score
- Mol Logp
- -0.7446
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Nitroethanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-nitroethanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-nitroethanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
.beta.-Nitroethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Nitroethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Nitro-ethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Nitro-ethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-nitroethan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-nitroethan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
625-48-9
Role
alias
Source
HERB_v2
Preferred
No
Name
625-48-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 6076
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6076
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 210-895-1
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 210-895-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanol, 2-nitro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanol, 2-nitro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00007405
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00007405
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 16151
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 16151
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.beta.-Nitroethanol2-Nitro-ethanol2-nitroethan-1-ol625-48-9CCRIS 6076EINECS 210-895-1Ethanol, 2-nitro-MFCD00007405NSC 16151
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006122
Npass
NPC304836
Tcmid
32568
Pub Chem
12252
Tcmbank
TCMBANKIN004278
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2
Mol Wt
91.06599999999999
Smiles
C(CO)[N+](=O)[O-]
Mol Log P
-0.7445999999999997
In Ch Ikey
KIPMDPDAFINLIV-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.359
Num Hacceptors
3
Isomeric Smiles
C(CO)[N+](=O)[O-]
Canonical Smiles
C(CO)[N+](=O)[O-]
Herb Alias Names
625-48-9Ethanol, 2-nitro-2-nitroethan-1-ol2-Nitro-ethanol.beta.-NitroethanolCCRIS 6076EINECS 210-895-1MFCD00007405NSC 16151
Molecular Weight
91.07 g/mol
Molecular Formula
C2H5NO3
Molecular Formula
C2H5NO3
Num Rotatable Bonds
2