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
- 2372
- Core Entity Id
- 5824
- Source Entity Count
- 1
- Preferred Name
- 2-octynal
- Name En
- Pubchem Id
- 74610
- Smiles Canonical
- CCCCCC#CC=O
- Molecular Formula
- C8H12O
- Molecular Weight
- 124.1830
- Inchikey
- DUUGWLGPIZCNLM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h8H,2-5H2,1H3
- Isomeric Smiles
- CCCCCC#CC=O
- Cas Id
- 1846-68-0
- Ob Score
- 39.6360
- Mol Logp
- 1.7690
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Octynal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Octynal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Octynal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Octynal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-octynal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-octynal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1846-68-0
Role
alias
Source
HERB_v2
Preferred
No
Name
1846-68-0
Role
alias
Source
TCMBank
Preferred
No
Name
1846-68-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-OCTYNAL 97
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Octynal, 97%
Role
alias
Source
itcmdb_public
Preferred
No
Name
273643_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Amylpropiolaldehyd
Role
alias
Source
HERB_v2
Preferred
No
Name
Amylpropiolaldehyd
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4064400
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4064400
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10171593
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10171593
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 217-427-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 217-427-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 217-427-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oct-2-ynal
Role
alias
Source
HERB_v2
Preferred
No
Name
Oct-2-ynal
Role
alias
Source
TCMBank
Preferred
No
Name
Oct-2-ynal
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL477611
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL477611
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1846-68-02-OCTYNAL 972-Octynal, 97%273643_ALDRICHAmylpropiolaldehydCHEMBL4064400DTXSID10171593EINECS 217-427-5Oct-2-ynalSCHEMBL477611
Cross References
Trusted external identifiers retained for this final record.
Cas
1846-68-0
Herb
HBIN006234
Tcmsp
MOL008674
Sym Map
SMIT09916
Pub Chem
74610
Tcmbank
TCMBANKIN033660
Etcm Ingredient
2-Octynal
Itcmdb Generated
ITX-INGREDIENT-0DB8CAB0B6F8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h8H,2-5H2,1H3
Mol Wt
124.183
Cas Id
1846-68-0
Smiles
CCCCCC#CC=O
Mol Log P
1.769
Version
v1,v2
In Ch Ikey
DUUGWLGPIZCNLM-UHFFFAOYSA-N
Ob Score
39.63639.63601639.63601645
Suppress
0
Num Hdonors
0
Drug Likeness
0.318
Num Hacceptors
1
Isomeric Smiles
CCCCCC#CC=O
Molecule Weight
124.2
Canonical Smiles
CCCCCC#CC=O
Herb Alias Names
Oct-2-ynal1846-68-02-OCTYNAL 97AmylpropiolaldehydEINECS 217-427-52-Octynal, 97%SCHEMBL477611CHEMBL4064400DTXSID10171593
Molecular Weight
124.090
Molecular Weight
124.18
Molecular Formula
C8H12O
Molecular Formula
C8H12O
Molecular Formula
C8H12O
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.057
Quantitative Estimate Of Drug Likeness（Qed）
0.318