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
- 4254
- Core Entity Id
- 7915
- Source Entity Count
- 1
- Preferred Name
- 3-chlorodecane
- Name En
- Pubchem Id
- 13844
- Smiles Canonical
- CCCCCCCC(CC)Cl
- Molecular Formula
- C10H21Cl
- Molecular Weight
- 176.7310
- Inchikey
- SMVZPOXWOUHGQI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H21Cl/c1-3-5-6-7-8-9-10(11)4-2/h10H,3-9H2,1-2H3
- Isomeric Smiles
- CCCCCCCC(CC)Cl
- Cas Id
- Ob Score
- Mol Logp
- 4.3643
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Chlorodecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-chlorodecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-chlorodecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+/-)-3-CHLORODECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-3-CHLORODECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1002-11-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
1002-11-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4BFU2O835U
Role
alias
Source
HERB_v2
Preferred
No
Name
4BFU2O835U
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229401
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229401
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90905252
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90905252
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decane, 3-chloro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Decane, 3-chloro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3688966
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3688966
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4BFU2O835U
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4BFU2O835U
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+/-)-3-CHLORODECANE1002-11-54BFU2O835UCHEBI:229401DTXSID90905252Decane, 3-chloro-SCHEMBL3688966UNII-4BFU2O835U
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008388
Npass
NPC237880
Tcmid
38041
Pub Chem
13844
Tcmbank
TCMBANKIN028781
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H21Cl/c1-3-5-6-7-8-9-10(11)4-2/h10H,3-9H2,1-2H3
Mol Wt
176.731
Smiles
CCCCCCCC(CC)Cl
Mol Log P
4.364300000000005
In Ch Ikey
SMVZPOXWOUHGQI-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.399
Num Hacceptors
0
Isomeric Smiles
CCCCCCCC(CC)Cl
Canonical Smiles
CCCCCCCC(CC)Cl
Herb Alias Names
Decane, 3-chloro-1002-11-5UNII-4BFU2O835U4BFU2O835U(+/-)-3-CHLORODECANEDTXSID909052523-chloro-decaneSCHEMBL3688966CHEBI:229401
Molecular Weight
176.72 g/mol
Molecular Formula
C10H21Cl
Molecular Formula
C10H21Cl
Num Rotatable Bonds
7