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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4733
- Core Entity Id
- 8451
- Source Entity Count
- 1
- Preferred Name
- 3-methylphenylisocyanate
- Name En
- Pubchem Id
- 69303
- Smiles Canonical
- CC1=CC(=CC=C1)N=C=O
- Molecular Formula
- C8H7NO
- Molecular Weight
- 133.1500
- Inchikey
- CPPGZWWUPFWALU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
- Isomeric Smiles
- CC1=CC(=CC=C1)N=C=O
- Cas Id
- Ob Score
- Mol Logp
- 1.9623
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methylphenylisocyanate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Methylphenylisocyanate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-methylphenylisocyanate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methylphenylisocyanate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methylphenylisocyanate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Isocyanato-3-methylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Isocyanato-3-methylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylphenyl isocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylphenyl isocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Tolyl isocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Tolyl isocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
621-29-4
Role
alias
Source
HERB_v2
Preferred
No
Name
621-29-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1-isocyanato-3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1-isocyanato-3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Meta-Tolyl Isocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
Meta-Tolyl Isocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Isocyanatotoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Isocyanatotoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Methylphenyl isocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Methylphenyl isocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Tolyl isocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Tolyl isocyanate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Isocyanato-3-methylbenzene3-Methylphenyl isocyanate3-Tolyl isocyanate621-29-4Benzene, 1-isocyanato-3-methyl-Meta-Tolyl Isocyanatem-Isocyanatotoluenem-Methylphenyl isocyanatem-Tolyl isocyanate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008964
Npass
NPC180914
Tcmid
35260
Sym Map
SMIT21206
Pub Chem
69303
Tcmbank
TCMBANKIN000200
Itcmdb Generated
ITX-INGREDIENT-94695F4BE4B6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
Mol Wt
133.15
Smiles
CC1=CC(=CC=C1)N=C=O
Mol Log P
1.96232
Version
v2
In Ch Ikey
CPPGZWWUPFWALU-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.425
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=CC=C1)N=C=O
Canonical Smiles
CC1=CC(=CC=C1)N=C=O
Herb Alias Names
m-Tolyl isocyanate621-29-41-Isocyanato-3-methylbenzeneMeta-Tolyl IsocyanateBenzene, 1-isocyanato-3-methyl-3-Methylphenyl isocyanatem-Tolylisocyanatem-Isocyanatotoluene3-Tolyl isocyanatem-Methylphenyl isocyanate
Molecular Weight
133.15 g/mol
Molecular Formula
C8H7NO
Molecular Formula
C8H7NO
Num Rotatable Bonds
1