Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 955
- Core Entity Id
- 4255
- Source Entity Count
- 1
- Preferred Name
- 2,4-xylylaldehyde
- Name En
- Pubchem Id
- 61814
- Smiles Canonical
- CC1=CC(=C(C=C1)C=O)C
- Molecular Formula
- C9H10O
- Molecular Weight
- 134.1780
- Inchikey
- GISVICWQYMUPJF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3
- Isomeric Smiles
- CC1=CC(=C(C=C1)C=O)C
- Cas Id
- 15764-16-6
- Ob Score
- 39.3260
- Mol Logp
- 2.1159
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4-Xylylaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4-Xylylaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4-xylylaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4-xylylaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Formyl-2,4-dimethylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Formyl-2,4-dimethylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
15764-16-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
15764-16-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dimethylbenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dimethylbenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dimethylbenzenecarboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dimethylbenzenecarboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 2,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehyde, 2,4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3427
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3427
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00003340
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00003340
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Formyl-2,4-dimethylbenzene15764-16-62,4-Dimethylbenzaldehyde2,4-DimethylbenzenecarboxaldehydeBenzaldehyde, 2,4-dimethyl-FEMA No. 3427MFCD00003340
Cross References
Trusted external identifiers retained for this final record.
Cas
15764-16-6
Herb
HBIN004354HBIN004555
Npass
NPC45561
Tcmid
24059
Tcmsp
MOL008291
Sym Map
SMIT01996SMIT02628SMIT09599
Tcm Id
8890
Pub Chem
61814
Tcmbank
TCMBANKIN059841
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3
Mol Wt
134.178
Cas Id
15764-16-6
Smiles
CC1=CC(=C(C=C1)C=O)C
Mol Log P
2.11594
Version
v1,v2
In Ch Ikey
GISVICWQYMUPJF-UHFFFAOYSA-N
Ob Score
39.32639.3260239.32602039
Suppress
0
Num Hdonors
0
Drug Likeness
0.537
Num Hacceptors
1
Isomeric Smiles
CC1=CC(=C(C=C1)C=O)C
Molecule Weight
134.19
Canonical Smiles
CC1=CC(=C(C=C1)C=O)C
Herb Alias Names
2,4-Dimethylbenzaldehyde15764-16-6Benzaldehyde, 2,4-dimethyl-2,4-dimethyl benzaldehyde1-Formyl-2,4-dimethylbenzene2,4-Dimethylbenzenecarboxaldehyde2,4-dimethyl-benzaldehydeFEMA No. 3427MFCD00003340
Molecular Weight
134.18
Molecular Formula
C9H10O
Molecular Formula
C9H10O
Num Rotatable Bonds
1