NPASS Natural Product

Natural Product: NPC320749

Natural Product ID:	NPC320749
Common Name:	Perchlorobenzene
IUPAC Name:	1,2,3,4,5,6-hexachlorobenzene
Synonyms:	Hexachlorobenzene; Perchlorobenzene
Molecular Formula:	C6Cl6
Standard InCHIKey:	CKAPSXZOOQJIBF-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
Canonical SMILES:	Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood			Report on Human Biomonitoring of Environmental Chemicals in Canada (2010). ISBN 978-1-100-15618-7. Cat no. H128-1/10-601E

Biological Activity

Activity Type	# Activity
Potency	2

Activity Type	# Activity
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency		16833.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		16.9	nM	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC320749 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3998
0.1-0.2	15042
0.2-0.3	10940
0.3-0.4	795
0.4-0.5	103
0.5-0.6	6
0.6-0.7	2
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7581	Intermediate Similarity	NPC134584
0.7258	Intermediate Similarity	NPC119076
0.7258	Intermediate Similarity	NPC18259
0.6667	Remote Similarity	NPC245531
0.619	Remote Similarity	NPC63479

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC320749 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1578
0.1-0.2	3493
0.2-0.3	3357
0.3-0.4	660
0.4-0.5	67
0.5-0.6	5
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6265	Remote Similarity	NPD913	Clinical (unspecified phase)
0.5977	Remote Similarity	NPD912	Approved

Structure

External Identifiers

PubChem CID	8370
ChEMBL	CHEMBL228514
ZINC

Physicochemical Properties

Molecular Weight:	281.81
ALogP:	4.4658
MLogP:	1.46
XLogP:	3.372
# Rotatable Bonds:	6
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	12

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
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