Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2268
- Core Entity Id
- 5709
- Source Entity Count
- 1
- Preferred Name
- 2-nitro-4-(trifluoromethyl)phenol
- Name En
- Pubchem Id
- 9816
- Smiles Canonical
- C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])O
- Molecular Formula
- C7H4F3NO3
- Molecular Weight
- 207.1070
- Inchikey
- XZEDEVRSUANQEM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H
- Isomeric Smiles
- C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])O
- Cas Id
- Ob Score
- Mol Logp
- 2.3192
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Nitro-4-(trifluoromethyl)phenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-nitro-4-(trifluoromethyl)phenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-nitro-4-(trifluoromethyl)phenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Nitro-4-Trifluoromethylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Nitro-4-Trifluoromethylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-3-nitrobenzotrifluoride
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3-nitrobenzotrifluoride
Role
alias
Source
itcmdb_public
Preferred
No
Name
400-99-7
Role
alias
Source
HERB_v2
Preferred
No
Name
400-99-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 2215510
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 2215510
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID6059946
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID6059946
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 206-927-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 206-927-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00009791
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00009791
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 2-nitro-4-(trifluoromethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 2-nitro-4-(trifluoromethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
XZEDEVRSUANQEM-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
XZEDEVRSUANQEM-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Nitro-4-Trifluoromethylphenol4-Hydroxy-3-nitrobenzotrifluoride400-99-7BRN 2215510DTXSID6059946EINECS 206-927-9MFCD00009791Phenol, 2-nitro-4-(trifluoromethyl)-XZEDEVRSUANQEM-UHFFFAOYSA-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006120
Npass
NPC68742
Tcmid
37319
Pub Chem
9816
Tcmbank
TCMBANKIN032422
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H
Mol Wt
207.107
Smiles
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])O
Mol Log P
2.319200000000001
In Ch Ikey
XZEDEVRSUANQEM-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.567
Num Hacceptors
3
Isomeric Smiles
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])O
Canonical Smiles
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])O
Herb Alias Names
400-99-74-Hydroxy-3-nitrobenzotrifluoridePhenol, 2-nitro-4-(trifluoromethyl)-2-Nitro-4-TrifluoromethylphenolBRN 2215510EINECS 206-927-9MFCD00009791DTXSID6059946XZEDEVRSUANQEM-UHFFFAOYSA-
Molecular Weight
207.11 g/mol
Molecular Formula
C7H4F3NO3
Molecular Formula
C7H4F3NO3
Num Rotatable Bonds
1