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: 2Ingredient: 1Target: 9Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22833
- Core Entity Id
- 28564
- Source Entity Count
- 1
- Preferred Name
- Wln: qvr cvq
- Name En
- Pubchem Id
- 5461079
- Smiles Canonical
- C1=CC(=CC(=C1)C(=O)O)C(=O)O
- Molecular Formula
- C8H6O4
- Molecular Weight
- 166.1320
- Inchikey
- QQVIHTHCMHWDBS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
- Isomeric Smiles
- C1=CC(=CC(=C1)C(=O)O)C(=O)O
- Cas Id
- Ob Score
- 29.9050
- Mol Logp
- 1.0830
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wln: Qvr Cvq
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isophthalic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isophthalic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
WLN: QVR CVQ
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
WLN: QVR CVQ
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Wln: Qvr Cvq
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: qvr cvq
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wln: qvr cvq
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isophthalic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Benzenedicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzenedicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzenedicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
10027-33-5
Role
alias
Source
TCMBank
Preferred
No
Name
121-91-5
Role
alias
Source
TCMBank
Preferred
No
Name
121-91-5
Role
alias
Source
HERB_v2
Preferred
No
Name
121-91-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-09-00-03292 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
55185-18-7
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-16107
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-018124
Role
alias
Source
TCMBank
Preferred
No
Name
Acide isophtalique
Role
alias
Source
TCMBank
Preferred
No
Name
Acide isophtalique
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acide isophtalique
Role
alias
Source
HERB_v2
Preferred
No
Name
Acide isophtalique [French]
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1909332
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene-1,3-dicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene-1,3-dicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene-1,3-dicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:30802
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-506-4
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2090
Role
alias
Source
TCMBank
Preferred
No
Name
I19209_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ISOPHTHALIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOPHTHALIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12
Role
alias
Source
TCMBank
Preferred
No
Name
Isophthalic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina isoftalova
Role
alias
Source
HERB_v2
Preferred
No
Name
Kyselina isoftalova
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina isoftalova
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kyselina isoftalova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00164010-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 15310
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 15310
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 15310
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Benzenedicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Benzenedicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
m-Benzenedicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Dicarboxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Dicarboxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Phthalic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Phthalic acid
Role
alias
Source
TCMBank
Preferred
No
Name
m-Phthalic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isophthalic acid1,3-Benzenedicarboxylic acid10027-33-5121-91-54-09-00-03292 (Beilstein Handbook Reference)55185-18-7AI3-16107AIDS-018124Acide isophtaliqueAcide isophtalique [French]BRN 1909332Benzene-1,3-dicarboxylic acidCHEBI:30802EINECS 204-506-4HSDB 2090I19209_ALDRICHInChI=1/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12Kyselina isoftalovaKyselina isoftalova [Czech]NCGC00164010-01NSC 15310m-Benzenedicarboxylic acidm-Dicarboxybenzenem-Phthalic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
55185-18-7
Herb
HBIN031024HBIN048354
Tcmid
33676
Tcmsp
MOL006339
Sym Map
SMIT07981
Pub Chem
54610798496
Tcmbank
TCMBANKIN034494TCMBANKIN036172
Etcm Ingredient
WLN: QVR CVQ
Itcmdb Generated
ITX-INGREDIENT-D20EA9A86BBF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Mol Wt
166.132
Smiles
C1=CC(=CC(=C1)C(=O)O)C(=O)OC1=CC(=CC(=C1)C(=O)[O-])C(=O)[O-]
Mol Log P
1.083
Version
v1,v2
In Ch Ikey
QQVIHTHCMHWDBS-UHFFFAOYSA-N
Ob Score
29.90529.90542629.90542646
Suppress
0
Num Hdonors
2
Drug Likeness
0.689
Num Hacceptors
2
Isomeric Smiles
C1=CC(=CC(=C1)C(=O)O)C(=O)O
Molecule Weight
166.14
Canonical Smiles
C1=CC(=CC(=C1)C(=O)O)C(=O)O
Herb Alias Names
121-91-5Benzene-1,3-dicarboxylic acid1,3-Benzenedicarboxylic acidm-Phthalic acidm-Benzenedicarboxylic acidAcide isophtaliqueKyselina isoftalovam-DicarboxybenzeneNSC 15310
Molecular Weight
166.030
Molecular Weight
166.13166.13 g/mol
Molecular Formula
C8H6O4
Molecular Formula
C8H6O4
Molecular Formula
C8H6O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.528