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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32238
- Core Entity Id
- 39023
- Source Entity Count
- 1
- Preferred Name
- Pgr
- Name En
- Pubchem Id
- 1030
- Smiles Canonical
- CC(CO)O
- Molecular Formula
- C3H8O2
- Molecular Weight
- 76.0950
- Inchikey
- DNIAPMSPPWPWGF-GSVOUGTGSA-N
- Inchi
- InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
- Isomeric Smiles
- CC(CO)O
- Cas Id
- 4254-14-2
- Ob Score
- 46.5380
- Mol Logp
- -0.6405
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(S)-(+)- 1,2-Propanediol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(S)-(+)- 1,2-Propanediol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(s)-(+)-1,2-propanediol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-(+)-1,2-propanediol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-propanediol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2-propanediol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-propanediol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
PGR
Role
preferred
Source
TCMBank
Preferred
Yes
Name
PGR
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pgr
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pgr
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pgr
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-1,2-Propanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-1,2-Propanediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-1,2-propanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-1,2-propanediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-propane-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-propane-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-propane-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-propane-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-propane-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-1,2-Propanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(−)-Propylene glycerol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-1,2-Propanediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Propane-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Propane-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Propane-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-Propylene glycol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-Propylene glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Propylene glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(+)- 1,2-propanediol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-1,2-Propanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-1,2-Propanediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Propane-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Propane-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Propylene glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Propylene glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Propylene glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Propylene glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-dihydroxypropane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-dihydroxypropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-PROPANDIOL
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxypropanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxypropanol
Role
alias
Source
HERB_v2
Preferred
No
Name
4254-14-2
Role
alias
Source
TCMBank
Preferred
No
Name
4254-14-2
Role
alias
Source
HERB_v2
Preferred
No
Name
4254-14-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4254-15-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4254-15-3
Role
alias
Source
HERB_v2
Preferred
No
Name
540242_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
57-55-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
57-55-6
Role
alias
Source
HERB_v2
Preferred
No
Name
82284_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
C02912
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28972
Role
alias
Source
TCMBank
Preferred
No
Name
Centella sugar
Role
alias
Source
TCMBank
Preferred
No
Name
HP3
Role
alias
Source
TCMBank
Preferred
No
Name
Isopropylene glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopropylene glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00004539
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00004539
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylethyl glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylethyl glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylethylene glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylethylene glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC90793
Role
alias
Source
TCMBank
Preferred
No
Name
PGR
Role
alias
Source
TCMBank
Preferred
No
Name
Propylene glycol, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Propylene glycol, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
R-1,2-PROPANEDIOL
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00895318
Role
alias
Source
TCMBank
Preferred
No
Name
aliphatic alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
propane-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
propane-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
propylene glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
propylene glycol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(S)-(+)- 1,2-Propanediol(s)-(+)-1,2-propanediol1,2-propanediol(-)-1,2-Propanediol(2R)-1,2-propanediol(2R)-propane-1,2-diol(2S)-propane-1,2-diol(R)-(-)-1,2-Propanediol(R)-(−)-Propylene glycerol(R)-1,2-Propanediol(R)-Propane-1,2-diol(R)-Propylene glycol(S)-1,2-Propanediol(S)-Propane-1,2-diol(S)-Propylene glycol1,2-Propylene glycol1,2-dihydroxypropane2,3-PROPANDIOL2-Hydroxypropanol4254-14-24254-15-3540242_ALDRICH57-55-682284_FLUKAC02912CHEBI:28972Centella sugarHP3Isopropylene glycolMFCD00004539Methylethyl glycolMethylethylene glycolNSC90793Propylene glycol, (S)-R-1,2-PROPANEDIOLZINC00895318aliphatic alcoholpropane-1,2-diolpropylene glycol
Cross References
Trusted external identifiers retained for this final record.
Cas
4254-14-2
Hit
C0329
Herb
HBIN000962HBIN015133HBIN020100HBIN039395HBIN042685
Npass
NPC114270NPC181988NPC262129
Tcmid
366414075942077
Tcmsp
MOL002498
Sym Map
SMIT04720SMIT20003
Tcm Id
214709573
Pub Chem
1030259994439846
Tcmbank
TCMBANKIN027675TCMBANKIN059367
Drug Bank
DB01839
Etcm Ingredient
PGR
Itcmdb Generated
ITX-INGREDIENT-5DB72211C14AITX-INGREDIENT-7541F7CD4456ITX-INGREDIENT-85C020E807A0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1
Mol Wt
76.095
Smiles
CC(CO)O
Mol Log P
-0.6405
Version
v1,v2v2
In Ch Ikey
DNIAPMSPPWPWGF-GSVOUGTGSA-NDNIAPMSPPWPWGF-UHFFFAOYSA-NDNIAPMSPPWPWGF-VKHMYHEASA-N
Ob Score
46.53846.5382448346.538245
Suppress
0
Num Hdonors
2
Drug Likeness
0.436
Num Hacceptors
2
Isomeric Smiles
CC(CO)OC[C@@H](CO)OC[C@H](CO)O
Molecule Weight
76.11
Canonical Smiles
CC(CO)O
Herb Alias Names
propylene glycolpropane-1,2-diol57-55-61,2-Propylene glycol1,2-dihydroxypropane2-HydroxypropanolIsopropylene glycolMethylethyl glycolMethylethylene glycol
Molecular Weight
76.050
Molecular Weight
76.0976.09 g/mol
Molecular Formula
C3H8O2
Molecular Formula
C3H8O2C3H8O2 or CH3CHOHCH2OH
Molecular Formula
C3H8O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.436