Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9421
- Core Entity Id
- 13638
- Source Entity Count
- 1
- Preferred Name
- Acetol
- Name En
- Pubchem Id
- 8299
- Smiles Canonical
- CC(=O)CO
- Molecular Formula
- C3H6O2
- Molecular Weight
- 74.0790
- Inchikey
- XLSMFKSTNGKWQX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
- Isomeric Smiles
- CC(=O)CO
- Cas Id
- 116-09-6
- Ob Score
- 53.9337
- Mol Logp
- -0.4323
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Acetol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acetol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acetol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acetol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Hydroxy-2-propanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-2-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxy-2-propanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-Hydroxyacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxyacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hydroxyacetone
Role
alias
Source
TCMBank
Preferred
No
Name
1-hydroxypropan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxypropan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-hydroxypropan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
116-09-6
Role
alias
Source
TCMBank
Preferred
No
Name
116-09-6
Role
alias
Source
HERB_v2
Preferred
No
Name
116-09-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
138185_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-Ketopropyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Oxopropanol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propanone, 1-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propanone, 1-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propanone, 1-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-01-00-03977 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
54142_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
ACETYLCARBINOL
Role
alias
Source
HERB_v2
Preferred
No
Name
ACETYLCARBINOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACETYLCARBINOL
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-37788
Role
alias
Source
TCMBank
Preferred
No
Name
Acetone alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetone alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Acetone alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetylmethanol
Role
alias
Source
TCMBank
Preferred
No
Name
Acetylmethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetylmethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0605368
Role
alias
Source
TCMBank
Preferred
No
Name
C05235
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27957
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-124-8
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxy-2-propanone
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxyacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxyacetone
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxyacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxymethyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxypropanone
Role
alias
Source
TCMBank
Preferred
No
Name
Methanol, acetyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Methylketol
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 102497
Role
alias
Source
TCMBank
Preferred
No
Name
Pyruvic alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Pyruvinalcohol
Role
alias
Source
TCMBank
Preferred
No
Name
ST5214599
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: Q1V1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00895664
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Hydroxy-2-propanone1-Hydroxyacetone1-hydroxypropan-2-one116-09-6138185_ALDRICH2-Ketopropyl alcohol2-Oxopropanol2-Propanone, 1-hydroxy-4-01-00-03977 (Beilstein Handbook Reference)54142_FLUKAACETYLCARBINOLAI3-37788Acetone alcoholAcetylmethanolBRN 0605368C05235CHEBI:27957EINECS 204-124-8Hydroxy-2-propanoneHydroxyacetoneHydroxymethyl methyl ketoneHydroxypropanoneMethanol, acetyl-MethylketolNSC 102497Pyruvic alcoholPyruvinalcoholST5214599WLN: Q1V1ZINC00895664
Cross References
Trusted external identifiers retained for this final record.
Cas
116-09-6
Herb
HBIN014419
Npass
NPC11813
Tcmsp
MOL004482
Sym Map
SMIT06400
Pub Chem
8299
Tcmbank
TCMBANKIN007905
Etcm Ingredient
Acetol
Itcmdb Generated
ITX-INGREDIENT-524BB1F6D350
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
Mol Wt
74.079
Cas Id
116-09-6
Smiles
CC(=O)CO
Mol Log P
-0.4323
Version
v1,v2
In Ch Ikey
XLSMFKSTNGKWQX-UHFFFAOYSA-N
Ob Score
53.93367353.9336732953.934
Suppress
0
Num Hdonors
1
Drug Likeness
0.458
Num Hacceptors
2
Isomeric Smiles
CC(=O)CO
Molecule Weight
74.09
Canonical Smiles
CC(=O)CO
Herb Alias Names
Hydroxyacetone116-09-61-hydroxypropan-2-oneAcetone alcohol2-Propanone, 1-hydroxy-1-Hydroxy-2-propanone1-HydroxyacetoneAcetylmethanolACETYLCARBINOL
Molecular Weight
74.040
Molecular Weight
74.08
Molecular Formula
C3H6O2
Molecular Formula
C3H6O2
Molecular Formula
C3H6O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.037
Quantitative Estimate Of Drug Likeness（Qed）
0.458