Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36780
- Core Entity Id
- 44078
- Source Entity Count
- 1
- Preferred Name
- Wln: q1xggg
- Name En
- Pubchem Id
- 8259
- Smiles Canonical
- C(C(Cl)(Cl)Cl)O
- Molecular Formula
- C2H3Cl3O
- Molecular Weight
- 149.4040
- Inchikey
- KPWDGTGXUYRARH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
- Isomeric Smiles
- C(C(Cl)(Cl)Cl)O
- Cas Id
- 115-20-8
- Ob Score
- 7.5237
- Mol Logp
- 1.3489
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wln: Q1Xggg
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
WLN: Q1XGGG
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
WLN: Q1XGGG
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Wln: Q1Xggg
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: q1xggg
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wln: q1xggg
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(Hydroxymethyl)trichloromethane
Role
alias
Source
HERB_v2
Preferred
No
Name
(Hydroxymethyl)trichloromethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Hydroxymethyl)trichloromethane
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.,.beta.,.beta-Trichloroethanol
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Trichloroethanol
Role
alias
Source
TCMBank
Preferred
No
Name
115-20-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
115-20-8
Role
alias
Source
HERB_v2
Preferred
No
Name
115-20-8
Role
alias
Source
TCMBank
Preferred
No
Name
2,2,2-TRICHLOROETHANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2,2-TRICHLOROETHANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2,2-Trichloro-1-ethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2,2-Trichloro-1-ethanol
Role
alias
Source
TCMBank
Preferred
No
Name
2,2,2-Trichloro-1-ethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2,2-Trichloroethan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2,2-Trichloroethan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2,2-Trichloroethanol
Role
alias
Source
TCMBank
Preferred
No
Name
2,2,2-Trichloroethyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2,2-Trichloroethyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
2,2,2-Trichloroethyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
36940_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-01383 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
91120_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1697495
Role
alias
Source
TCMBank
Preferred
No
Name
C07490
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6763
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28094
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-071-0
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanol, 2,2,2-trichloro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanol, 2,2,2-trichloro-
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanol, 2,2,2-trichloro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 66407
Role
alias
Source
TCMBank
Preferred
No
Name
T54801_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Trichlorethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trichlorethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Trichlorethanol
Role
alias
Source
TCMBank
Preferred
No
Name
Trichloroethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trichloroethanol
Role
alias
Source
TCMBank
Preferred
No
Name
Trichloroethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Trichloroethyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trichloroethyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Trichloroethyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03860797
Role
alias
Source
TCMBank
Preferred
No
Name
c0015
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Hydroxymethyl)trichloromethane.beta.,.beta.,.beta-Trichloroethanol.beta.-Trichloroethanol115-20-82,2,2-TRICHLOROETHANOL2,2,2-Trichloro-1-ethanol2,2,2-Trichloroethan-1-ol2,2,2-Trichloroethyl alcohol36940_RIEDEL4-01-00-01383 (Beilstein Handbook Reference)91120_FLUKABRN 1697495C07490CCRIS 6763CHEBI:28094EINECS 204-071-0Ethanol, 2,2,2-trichloro-InChI=1/C2H3Cl3O/c3-2(4,5)1-6/h6H,1HNSC 66407T54801_ALDRICHTrichlorethanolTrichloroethanolTrichloroethyl alcoholZINC03860797c0015
Cross References
Trusted external identifiers retained for this final record.
Cas
115-20-8
Herb
HBIN048343
Npass
NPC254757
Tcmsp
MOL012872
Sym Map
SMIT13598
Pub Chem
8259
Tcmbank
TCMBANKIN015006
Etcm Ingredient
WLN: Q1XGGG
Itcmdb Generated
ITX-INGREDIENT-4FF4738D2B1B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
Mol Wt
149.404
Cas Id
115-20-8
Smiles
C(C(Cl)(Cl)Cl)O
Mol Log P
1.3489
Version
v1,v2
In Ch Ikey
KPWDGTGXUYRARH-UHFFFAOYSA-N
Ob Score
7.5236918557.5236927.524
Suppress
0
Num Hdonors
1
Drug Likeness
0.516
Num Hacceptors
1
Isomeric Smiles
C(C(Cl)(Cl)Cl)O
Molecule Weight
149.4
Canonical Smiles
C(C(Cl)(Cl)Cl)O
Herb Alias Names
2,2,2-TRICHLOROETHANOL115-20-8TrichloroethanolTrichlorethanolTrichloroethyl alcoholEthanol, 2,2,2-trichloro-2,2,2-Trichloroethan-1-ol2,2,2-Trichloro-1-ethanol(Hydroxymethyl)trichloromethane2,2,2-Trichloroethyl alcohol
Molecular Weight
147.920
Molecular Weight
149.4
Molecular Formula
C2H3Cl3O
Molecular Formula
C2H3Cl3O
Molecular Formula
C2H3Cl3O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.516