Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14923
- Core Entity Id
- 19752
- Source Entity Count
- 1
- Preferred Name
- Cnh
- Name En
- Pubchem Id
- 6406
- Smiles Canonical
- CC(C)(C#N)O
- Molecular Formula
- CHN
- Molecular Weight
- 27.0260
- Inchikey
- QIUBLANJVAOHHY-UHFFFAOYSA-N
- Inchi
- InChI=1S/CHN/c1-2/h2H
- Isomeric Smiles
- [C-]#[NH+]
- Cas Id
- 59182-86-4
- Ob Score
- 38.5008
- Mol Logp
- -1.6545
- Num H Donors
- 1
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cnh
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
CNH
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
CNH
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cnh
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cnh
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cnh
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
.alpha.-Hydroxyisobutyronitrile
Role
alias
Source
TCMBank
Preferred
No
Name
00591_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
2-Cyano-2-hydroxypropane
Role
alias
Source
TCMBank
Preferred
No
Name
2-Cyano-2-propanol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-2-methylpropionitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxyisobutyronitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyllactonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propanone, cyanohydrin
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-2-methyl-propanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
4-03-00-00785 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
59182-86-4
Role
alias
Source
TCMBank
Preferred
No
Name
6914-07-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6914-07-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
75-86-5
Role
alias
Source
TCMBank
Preferred
No
Name
A10000_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-04257
Role
alias
Source
TCMBank
Preferred
No
Name
Acetoncianhidrinei
Role
alias
Source
TCMBank
Preferred
No
Name
Acetoncianhidrinei [Romanian]
Role
alias
Source
TCMBank
Preferred
No
Name
Acetoncianidrina
Role
alias
Source
TCMBank
Preferred
No
Name
Acetoncianidrina [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
Acetoncyaanhydrine
Role
alias
Source
TCMBank
Preferred
No
Name
Acetoncyaanhydrine [Dutch]
Role
alias
Source
TCMBank
Preferred
No
Name
Acetoncyanhydrin
Role
alias
Source
TCMBank
Preferred
No
Name
Acetoncyanhydrin [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Acetone cyanhydrin
Role
alias
Source
TCMBank
Preferred
No
Name
Acetone cyanohydrin
Role
alias
Source
TCMBank
Preferred
No
Name
Acetone cyanohydrin, stabilized
Role
alias
Source
TCMBank
Preferred
No
Name
Acetone cyanohydrin, stabilized [UN1541] [Poison]
Role
alias
Source
TCMBank
Preferred
No
Name
Acetonecyanhydrine
Role
alias
Source
TCMBank
Preferred
No
Name
Acetonecyanhydrine [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Acetonkyanhydrin
Role
alias
Source
TCMBank
Preferred
No
Name
Acetonkyanhydrin [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0605391
Role
alias
Source
TCMBank
Preferred
No
Name
C02659
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4657
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15348
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:36856
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:36856
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyanhydrine d'acetone
Role
alias
Source
TCMBank
Preferred
No
Name
Cyanhydrine d'acetone [French]
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-909-4
Role
alias
Source
TCMBank
Preferred
No
Name
HN(+)#C(-)
Role
alias
Source
HERB_v2
Preferred
No
Name
HNC
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 971
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrogen isocyanide
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydrogen isocyanide
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C4H7NO/c1-4(2,6)3-5/h6H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
Lactonitrile, 2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 131093
Role
alias
Source
TCMBank
Preferred
No
Name
NSC7080
Role
alias
Source
TCMBank
Preferred
No
Name
NSC977
Role
alias
Source
TCMBank
Preferred
No
Name
Propanenitrile, 2-hydroxy-2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Q1107746
Role
alias
Source
HERB_v2
Preferred
No
Name
Q1107746
Role
alias
Source
itcmdb_public
Preferred
No
Name
RCRA waste no. P069
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste number P069
Role
alias
Source
TCMBank
Preferred
No
Name
SBB004397
Role
alias
Source
TCMBank
Preferred
No
Name
UN1541
Role
alias
Source
TCMBank
Preferred
No
Name
Usaf rh-8
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QX1&1&CN
Role
alias
Source
TCMBank
Preferred
No
Name
hydroisocyanic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
hydroisocyanic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
methanidylidyneazanium
Role
alias
Source
HERB_v2
Preferred
No
Name
methanidylidyneazanium
Role
alias
Source
itcmdb_public
Preferred
No
Name
nitriliomethanide
Role
alias
Source
HERB_v2
Preferred
No
Name
nitriliomethanide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.alpha.-Hydroxyisobutyronitrile00591_FLUKA2-Cyano-2-hydroxypropane2-Cyano-2-propanol2-Hydroxy-2-methylpropionitrile2-Hydroxyisobutyronitrile2-Methyllactonitrile2-Propanone, cyanohydrin2-hydroxy-2-methyl-propanenitrile4-03-00-00785 (Beilstein Handbook Reference)59182-86-46914-07-475-86-5A10000_ALDRICHAI3-04257AcetoncianhidrineiAcetoncianhidrinei [Romanian]AcetoncianidrinaAcetoncianidrina [Italian]AcetoncyaanhydrineAcetoncyaanhydrine [Dutch]AcetoncyanhydrinAcetoncyanhydrin [German]Acetone cyanhydrinAcetone cyanohydrinAcetone cyanohydrin, stabilizedAcetone cyanohydrin, stabilized [UN1541] [Poison]AcetonecyanhydrineAcetonecyanhydrine [French]AcetonkyanhydrinAcetonkyanhydrin [Czech]BRN 0605391C02659CCRIS 4657CHEBI:15348CHEBI:36856Cyanhydrine d'acetoneCyanhydrine d'acetone [French]EINECS 200-909-4HN(+)#C(-)HNCHSDB 971Hydrogen isocyanideInChI=1/C4H7NO/c1-4(2,6)3-5/h6H,1-2HLactonitrile, 2-methyl-NSC 131093NSC7080NSC977Propanenitrile, 2-hydroxy-2-methyl-Q1107746RCRA waste no. P069RCRA waste number P069SBB004397UN1541Usaf rh-8WLN: QX1&1&CNhydroisocyanic acidmethanidylidyneazaniumnitriliomethanide
Cross References
Trusted external identifiers retained for this final record.
Cas
59182-86-4
Herb
HBIN021163
Tcmsp
MOL005707
Sym Map
SMIT07431
Pub Chem
64066432654
Tcmbank
TCMBANKIN015746
Etcm Ingredient
CNH
Itcmdb Generated
ITX-INGREDIENT-110826D9A299
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/CHN/c1-2/h2H
Mol Wt
27.026
Cas Id
59182-86-4
Smiles
CC(C)(C#N)O
Mol Log P
-1.65451
Version
v1,v2
In Ch Ikey
QIUBLANJVAOHHY-UHFFFAOYSA-N
Ob Score
38.5008218338.50082238.501
Suppress
0
Num Hdonors
1
Drug Likeness
0.307
Num Hacceptors
0
Isomeric Smiles
[C-]#[NH+]
Molecule Weight
85.12
Canonical Smiles
[C-]#[NH+]
Herb Alias Names
Hydrogen isocyanidenitriliomethanidehydroisocyanic acidmethanidylidyneazaniumHN(+)#C(-)HNCCHEBI:368566914-07-4Q1107746
Molecular Weight
85.050
Molecular Weight
85.1
Molecular Formula
C4H7NO
Molecular Formula
C4H7NO
Molecular Formula
CHN
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.429