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
- 12159
- Core Entity Id
- 16683
- Source Entity Count
- 1
- Preferred Name
- Benzene,(isocyanomethyl)-
- Name En
- Pubchem Id
- 6327127
- Smiles Canonical
- C#[N+]CC1=CC=CC=C1
- Molecular Formula
- C8H8N+
- Molecular Weight
- 118.1590
- Inchikey
- XHXRKVAUTBKFQT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8N/c1-9-7-8-5-3-2-4-6-8/h1-6H,7H2/q+1
- Isomeric Smiles
- C#[N+]CC1=CC=CC=C1
- Cas Id
- Ob Score
- Mol Logp
- 2.1493
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzene,(isocyanomethyl)-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzene,(isocyanomethyl)-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benzene,(isocyanomethyl)-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzyl isocyanide, 98%
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl isocyanide, 98%
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14579860
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14579860
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzyl(methylidyne)azanium
Role
alias
Source
HERB_v2
Preferred
No
Name
benzyl(methylidyne)azanium
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Benzyl isocyanide, 98%SCHEMBL14579860benzyl(methylidyne)azanium
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017765
Tcmid
41244
Pub Chem
6327127
Tcmbank
TCMBANKIN000758
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H8N/c1-9-7-8-5-3-2-4-6-8/h1-6H,7H2/q+1
Mol Wt
118.1589999999999
Smiles
C#[N+]CC1=CC=CC=C1
Mol Log P
2.1493
In Ch Ikey
XHXRKVAUTBKFQT-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.532
Num Hacceptors
0
Isomeric Smiles
C#[N+]CC1=CC=CC=C1
Canonical Smiles
C#[N+]CC1=CC=CC=C1
Herb Alias Names
benzyl(methylidyne)azaniumBenzyl isocyanide, 98%SCHEMBL14579860
Molecular Weight
118.16 g/mol
Molecular Formula
C8H8N+
Molecular Formula
C8H8N+
Num Rotatable Bonds
1