IngredientID 39879
(1r*,2s*,4s*,5s*)-4-bromo-5-bromomethyl-1e-chlorovinyl-2,5-dichloromethylcyclohexane
C10H13Br2Cl3
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39879
- Core Entity Id
- 77278
- Source Entity Count
- 1
- Preferred Name
- (1r*,2s*,4s*,5s*)-4-bromo-5-bromomethyl-1e-chlorovinyl-2,5-dichloromethylcyclohexane
- Name En
- Pubchem Id
- 101740875
- Smiles Canonical
- CC1(CC(C(CC1Cl)Br)(CBr)Cl)C=CCl
- Molecular Formula
- C10H13Br2Cl3
- Molecular Weight
- 399.3810
- Inchikey
- MMMYYEWTEBVZHZ-DRVDZGSVSA-N
- Inchi
- InChI=1S/C10H13Br2Cl3/c1-9(2-3-13)5-10(15,6-11)7(12)4-8(9)14/h2-3,7-8H,4-6H2,1H3/b3-2+/t7-,8+,9-,10-/m1/s1
- Isomeric Smiles
- C[C@]1(C[C@]([C@@H](C[C@@H]1Cl)Br)(CBr)Cl)/C=C/Cl
- Cas Id
- Ob Score
- Mol Logp
- 5.2824
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1r*,2s*,4s*,5s*)-4-bromo-5-bromomethyl-1e-chlorovinyl-2,5-dichloromethylcyclohexane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r*,2s*,4s*,5s*)-4-bromo-5-bromomethyl-1e-chlorovinyl-2,5-dichloromethylcyclohexane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r*,2s*,4s*,5s*)-4-bromo-5-bromomethyl-1e-chlorovinyl-2,5-dichloromethylcyclohexane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003083
Tcmid
2619
Pub Chem
101740875
Tcmbank
TCMBANKIN049034
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H13Br2Cl3/c1-9(2-3-13)5-10(15,6-11)7(12)4-8(9)14/h2-3,7-8H,4-6H2,1H3/b3-2+/t7-,8+,9-,10-/m1/s1
Mol Wt
399.381
Smiles
CC1(CC(C(CC1Cl)Br)(CBr)Cl)C=CCl
Mol Log P
5.282400000000003
In Ch Ikey
MMMYYEWTEBVZHZ-DRVDZGSVSA-N
Mol2 Path
/TCM_database/2007_3d_all/02619.mol2
Reference
5277
Num Hdonors
0
Drug Likeness
0.554
Num Hacceptors
0
Isomeric Smiles
C[C@]1(C[C@]([C@@H](C[C@@H]1Cl)Br)(CBr)Cl)/C=C/Cl
Canonical Smiles
CC1(CC(C(CC1Cl)Br)(CBr)Cl)C=CCl
Molecular Formula
C10H13Br2Cl3
Molecular Formula
C10H13Br2Cl3
Num Rotatable Bonds
2