Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4745
- Core Entity Id
- 8466
- Source Entity Count
- 1
- Preferred Name
- 3-nitropropanoic acid
- Name En
- Pubchem Id
- 1678
- Smiles Canonical
- C(C[N+](=O)[O-])C(=O)O
- Molecular Formula
- C3H5NO4
- Molecular Weight
- 119.0760
- Inchikey
- WBLZUCOIBUDNBV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
- Isomeric Smiles
- C(C[N+](=O)[O-])C(=O)O
- Cas Id
- 504-88-1
- Ob Score
- Mol Logp
- -0.2622
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-nitropropanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-nitropropanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-nitropropanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-Nitropropionate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Nitropropionate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-nitropropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-nitropropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
504-88-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
504-88-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Bovinocidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Bovinocidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hiptagenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Hiptagenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanoic acid, 3-nitro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanoic acid, 3-nitro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propionic acid, 3-nitro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Propionic acid, 3-nitro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Nitropropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Nitropropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Nitropropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Nitropropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Nitropropionate3-nitropropionic acid504-88-1BovinocidinHiptagenic acidPropanoic acid, 3-nitro-Propionic acid, 3-nitro-beta-Nitropropanoic acidbeta-Nitropropionic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
504-88-1
Herb
HBIN008980
Npass
NPC124886
Tcm Id
8028
Pub Chem
1678
Tcmbank
TCMBANKIN027857
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
Mol Wt
119.076
Cas Id
504-88-1
Smiles
C(C[N+](=O)[O-])C(=O)O
Mol Log P
-0.2622
In Ch Ikey
WBLZUCOIBUDNBV-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.41
Num Hacceptors
3
Isomeric Smiles
C(C[N+](=O)[O-])C(=O)O
Canonical Smiles
C(C[N+](=O)[O-])C(=O)O
Herb Alias Names
3-nitropropionic acid504-88-1BovinocidinHiptagenic acidbeta-Nitropropionic acid3-NitropropionatePropanoic acid, 3-nitro-Propionic acid, 3-nitro-beta-Nitropropanoic acid
Molecular Weight
119.08
Molecular Formula
C3H5NO4
Molecular Formula
C3H5NO4
Num Rotatable Bonds
3