Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39413
- Core Entity Id
- 73378
- Source Entity Count
- 1
- Preferred Name
- 1-cyano-2-hydroxymethylprop-2-ene-1-ol
- Name En
- Pubchem Id
- 5316228
- Smiles Canonical
- C=C(CO)C(C#N)O
- Molecular Formula
- C5H7NO2
- Molecular Weight
- 113.1160
- Inchikey
- CHCSGFOBXCEDPI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H7NO2/c1-4(3-7)5(8)2-6/h5,7-8H,1,3H2
- Isomeric Smiles
- C=C(CO)C(C#N)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5806
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-cyano-2-hydroxymethylprop-2-ene-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-cyano-2-hydroxymethylprop-2-ene-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-cyano-2-hydroxymethylprop-2-ene-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
29768-67-0
Role
alias
Source
HERB_v2
Preferred
No
Name
29768-67-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Butenenitrile, 2-hydroxy-3-(hydroxymethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Butenenitrile, 2-hydroxy-3-(hydroxymethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40415699
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40415699
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
29768-67-03-Butenenitrile, 2-hydroxy-3-(hydroxymethyl)-DTXSID40415699
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002459
Npass
NPC94719
Tcmid
4453
Pub Chem
5316228
Tcmbank
TCMBANKIN029907
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C5H7NO2/c1-4(3-7)5(8)2-6/h5,7-8H,1,3H2
Mol Wt
113.116
Smiles
C=C(CO)C(C#N)O
Mol Log P
-0.58062
In Ch Ikey
CHCSGFOBXCEDPI-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.372
Num Hacceptors
3
Isomeric Smiles
C=C(CO)C(C#N)O
Canonical Smiles
C=C(CO)C(C#N)O
Herb Alias Names
3-Butenenitrile, 2-hydroxy-3-(hydroxymethyl)-29768-67-0DTXSID40415699
Molecular Weight
113.11 g/mol
Molecular Formula
C5H7NO2
Molecular Formula
C5H7NO2
Num Rotatable Bonds
2