Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 8Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37916
- Core Entity Id
- 60287
- Source Entity Count
- 1
- Preferred Name
- 1,2,4-trimethoxybenzene
- Name En
- Pubchem Id
- 67284
- Smiles Canonical
- COC1=CC(=C(C=C1)OC)OC
- Molecular Formula
- C9H12O3
- Molecular Weight
- 168.1920
- Inchikey
- AGIQIOSHSMJYJP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H12O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6H,1-3H3
- Isomeric Smiles
- COC1=CC(=C(C=C1)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.7124
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1, 2,4-Trimethoxybenzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,4-trimethoxybenzene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2,4-trimethoxybenzene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2,4-trimethoxybenzene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
135-77-3
Role
alias
Source
HERB_v2
Preferred
No
Name
135-77-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3KU3WD07SS
Role
alias
Source
HERB_v2
Preferred
No
Name
3KU3WD07SS
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-20797
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-20797
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1,2,4-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1,2,4-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID5035163
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID5035163
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 205-219-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 205-219-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
EPA Pesticide Chemical Code 040515
Role
alias
Source
HERB_v2
Preferred
No
Name
EPA Pesticide Chemical Code 040515
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxyhydroquinone trimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxyhydroquinone trimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3KU3WD07SS
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3KU3WD07SS
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1, 2,4-Trimethoxybenzene135-77-33KU3WD07SSAI3-20797Benzene, 1,2,4-trimethoxy-DTXSID5035163EINECS 205-219-7EPA Pesticide Chemical Code 040515Hydroxyhydroquinone trimethyl etherUNII-3KU3WD07SS
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000670
Npass
NPC227308
Tcmid
40623
Pub Chem
67284
Tcmbank
TCMBANKIN005657
Etcm Ingredient
1,2,4-trimethoxybenzene
Itcmdb Generated
ITX-INGREDIENT-B68D56A79745
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H12O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6H,1-3H3
Mol Wt
168.192
Smiles
COC1=CC(=C(C=C1)OC)OC
Mol Log P
1.7124
In Ch Ikey
AGIQIOSHSMJYJP-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.687
Num Hacceptors
3
Isomeric Smiles
COC1=CC(=C(C=C1)OC)OC
Canonical Smiles
COC1=CC(=C(C=C1)OC)OC
Herb Alias Names
135-77-3Benzene, 1,2,4-trimethoxy-Hydroxyhydroquinone trimethyl etherUNII-3KU3WD07SSEINECS 205-219-73KU3WD07SSEPA Pesticide Chemical Code 040515DTXSID5035163AI3-20797
Molecular Weight
168.080
Molecular Weight
168.19 g/mol
Molecular Formula
C9H12O3
Molecular Formula
C9H12O3
Molecular Formula
C9H12O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.687