Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29572
- Core Entity Id
- 36053
- Source Entity Count
- 1
- Preferred Name
- Pg
- Name En
- Pubchem Id
- 10442
- Smiles Canonical
- C(CO)CO
- Molecular Formula
- C3H8O2
- Molecular Weight
- 76.0950
- Inchikey
- YPFDHNVEDLHUCE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
- Isomeric Smiles
- C(CO)CO
- Cas Id
- 504-63-2
- Ob Score
- 108.5525
- Mol Logp
- -0.6389
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
PG
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pg
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pg
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pg
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
.beta.-Propylene glycol
Role
alias
Source
TCMBank
Preferred
No
Name
.omega.-Propanediol
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Dihydroxypropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dihydroxypropane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dihydroxypropane
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-PROPANDIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-PROPANDIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-PROPANDIOL
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-PROPANEDIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-PROPANEDIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Propanediol
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Propylene glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Propylene glycol
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Propylene glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Propylenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Propylenediol
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Propylenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Hydroxymethyl)ethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(Hydroxymethyl)ethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Hydroxymethyl)ethanol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Deoxyglycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Deoxyglycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Deoxyglycerol
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-02493 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
504-63-2
Role
alias
Source
HERB_v2
Preferred
No
Name
504-63-2
Role
alias
Source
TCMBank
Preferred
No
Name
504-63-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
533734_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
757125-93-2
Role
alias
Source
TCMBank
Preferred
No
Name
81780_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-01851
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0969155
Role
alias
Source
TCMBank
Preferred
No
Name
C02457
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16109
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-997-3
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 65426
Role
alias
Source
TCMBank
Preferred
No
Name
P50404_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
PDO
Role
alias
Source
TCMBank
Preferred
No
Name
Propane-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Propane-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
Propane-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST5214535
Role
alias
Source
TCMBank
Preferred
No
Name
Trimethylene glycol
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethylene glycol
Role
alias
Source
TCMBank
Preferred
No
Name
Trimethylene glycol
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC01529437
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.beta.-Propylene glycol.omega.-Propanediol1,3-Dihydroxypropane1,3-PROPANDIOL1,3-PROPANEDIOL1,3-Propylene glycol1,3-Propylenediol2-(Hydroxymethyl)ethanol2-Deoxyglycerol4-01-00-02493 (Beilstein Handbook Reference)504-63-2533734_ALDRICH757125-93-281780_FLUKAAI3-01851BRN 0969155C02457CHEBI:16109EINECS 207-997-3InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3HNSC 65426P50404_ALDRICHPDOPropane-1,3-diolST5214535Trimethylene glycolZINC01529437
Cross References
Trusted external identifiers retained for this final record.
Cas
504-63-2
Herb
HBIN001289HBIN039391
Npass
NPC236761
Tcmid
40450
Tcmsp
MOL010851
Sym Map
SMIT11829
Pub Chem
10442
Tcmbank
TCMBANKIN057984
Drug Bank
DB02774
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
Mol Wt
76.095
Cas Id
504-63-2
Smiles
C(CO)CO
Mol Log P
-0.6389
Version
v1,v2
In Ch Ikey
YPFDHNVEDLHUCE-UHFFFAOYSA-N
Ob Score
108.5525425108.552543108.553
Suppress
0
Num Hdonors
2
Drug Likeness
0.459
Num Hacceptors
2
Isomeric Smiles
C(CO)CO
Molecule Weight
76.11
Canonical Smiles
C(CO)CO
Herb Alias Names
1,3-PROPANEDIOLPropane-1,3-diol504-63-2Trimethylene glycol1,3-Dihydroxypropane1,3-Propylene glycol2-Deoxyglycerol1,3-PROPANDIOL1,3-Propylenediol2-(Hydroxymethyl)ethanol
Molecular Weight
76.09
Molecular Formula
C3H8O2
Molecular Formula
C3H8O2
Num Rotatable Bonds
2