Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 12Ingredient: 1Meta-analysis: 10Target: 13Links: 37
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31951
- Core Entity Id
- 38705
- Source Entity Count
- 1
- Preferred Name
- Rng
- Name En
- Pubchem Id
- 241
- Smiles Canonical
- C1=CC=CC=C1
- Molecular Formula
- C6H6
- Molecular Weight
- 78.1140
- Inchikey
- UHOVQNZJYSORNB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
- Isomeric Smiles
- C1=CC=CC=C1
- Cas Id
- 71-43-2
- Ob Score
- 29.1018
- Mol Logp
- 1.6866
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
RNG
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rng
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rng
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rng
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
benzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S)-3'-Hydroxy-8-methoxyvestitol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3S)-3'-Hydroxy-8-methoxyvestitol
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(3S)-7-hydroxy-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl]-6-methoxybenzene-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(3S)-7-hydroxy-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl]-6-methoxybenzene-1,2-diol
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-methoxy-6-[(3S)-8-methoxy-7-oxidanyl-3,4-dihydro-2H-chromen-3-yl]benzene-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
3-methoxy-6-[(3S)-8-methoxy-7-oxidanyl-3,4-dihydro-2H-chromen-3-yl]benzene-1,2-diol
Role
alias
Source
SymMap_v2
Preferred
No
Name
71-43-2
Role
alias
Source
HERB_v2
Preferred
No
Name
71-43-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
A837177
Role
alias
Source
SymMap_v2
Preferred
No
Name
A837177
Role
alias
Source
TCMBank
Preferred
No
Name
Benzen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzen
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzine
Role
alias
Source
HERB_v2
Preferred
No
Name
Coal naphtha
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coal naphtha
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexatriene
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexatriene
Role
alias
Source
itcmdb_public
Preferred
No
Name
J3.623.754F
Role
alias
Source
TCMBank
Preferred
No
Name
J3.623.754F
Role
alias
Source
SymMap_v2
Preferred
No
Name
Pyrobenzol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrobenzol
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrobenzole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrobenzole
Role
alias
Source
HERB_v2
Preferred
No
Name
RNG
Role
alias
Source
TCMBank
Preferred
No
Name
benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzol
Role
alias
Source
HERB_v2
Preferred
No
Name
benzol
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzole
Role
alias
Source
HERB_v2
Preferred
No
Name
benzole
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Benzene(3S)-3'-Hydroxy-8-methoxyvestitol3-[(3S)-7-hydroxy-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl]-6-methoxybenzene-1,2-diol3-methoxy-6-[(3S)-8-methoxy-7-oxidanyl-3,4-dihydro-2H-chromen-3-yl]benzene-1,2-diol71-43-2A837177BenzenBenzineCoal naphthaCyclohexatrieneJ3.623.754FPyrobenzolPyrobenzolebenzolbenzole
Cross References
Trusted external identifiers retained for this final record.
Cas
27271-55-271-43-2
Hit
C1164
Herb
HBIN017738HBIN042345
Npass
NPC11150NPC205925
Tcmid
25107
Tcmsp
MOL007222
Sym Map
SMIT02418SMIT08699
Tcm Id
6388
Pub Chem
241
Tcmbank
TCMBANKIN058412
Etcm Ingredient
RNG
Itcmdb Generated
ITX-INGREDIENT-B0659AF5E279ITX-INGREDIENT-B3A0F5C6B3DE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
Mol Wt
78.11399999999999
Cas Id
71-43-2
Smiles
C1=CC=CC=C1
Mol Log P
1.6866
Version
v1,v2
In Ch Ikey
UHOVQNZJYSORNB-UHFFFAOYSA-N
Ob Score
29.1018099429.1018129.102
Suppress
0
Num Hdonors
0
Drug Likeness
0.443
Num Hacceptors
0
Isomeric Smiles
C1=CC=CC=C1
Molecule Weight
78.113478.12
Canonical Smiles
C1=CC=CC=C1
Herb Alias Names
benzol71-43-2CyclohexatrienebenzolePyrobenzoleBenzineBenzenCoal naphthaPyrobenzol
Molecular Weight
78.050
Molecular Weight
78.11 g/mol
Molecule Formula
C6H6
Molecular Formula
C6H6
Molecular Formula
C6H6
Molecular Formula
C6H6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.443