U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C9H6Cl6O3S
Molecular Weight 406.925
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ENDOSULFAN I

SMILES

[H][C@]12CO[S@@+]([O-])OC[C@@]1([H])[C@@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl

InChI

InChIKey=RDYMFSUJUZBWLH-BEJSPLBDSA-N
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8+,19+

HIDE SMILES / InChI

Molecular Formula C9H6Cl6O3S
Molecular Weight 406.925
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

PubMed

PubMed

TitleDatePubMed
Structure-activity relationships for a large diverse set of natural, synthetic, and environmental estrogens.
2001 Mar
Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods.
2006 Nov
In silico prediction of pregnane X receptor activators by machine learning approaches.
2007 Jan
Substance Class Chemical
Created
by admin
on Fri Dec 15 18:30:06 UTC 2023
Edited
by admin
on Fri Dec 15 18:30:06 UTC 2023
Record UNII
QY5Y9R7G0E
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ENDOSULFAN I
Common Name English
ENDOSULFAN A
Common Name English
6,9-METHANO-2,4,3-BENZODIOXATHIEPIN, 6,7,8,9,10,10-HEXACHLORO-1,5,5A,6,9,9A-HEXAHYDRO-, 3-OXIDE
Common Name English
.ALPHA.-ENDOSULFAN
Common Name English
ENDOSULFAN [MART.]
Common Name English
THIODAN I
Brand Name English
1,4,5,6,7,7-HEXACHLORO-5-NORBORNENE-2,3-DIMETHANOL CYCLIC SULFITE
Common Name English
ALPHA-ENDOSULFAN [ISO]
Common Name English
ALPHA-ENDOSULFAN
ISO  
Common Name English
.ALPHA.-BENZOEPIN
Common Name English
.ALPHA.-THIODAN
Common Name English
6,9-METHANO-2,4,3-BENZODIOXATHIEPIN, 6,7,8,9,10,10-HEXACHLORO-1,5,5A,6,9,9A-HEXAHYDRO-, 3-OXIDE, (3.ALPHA.,5A.BETA.,6.ALPHA.,9.ALPHA.,9A.BETA.)-
Common Name English
5-NORBORNENE-2,3-DIMETHANOL, 1,4,5,6,7,7-HEXACHLORO-, CYCLIC SULFITE
Common Name English
Classification Tree Code System Code
EPA PESTICIDE CODE 79402
Created by admin on Fri Dec 15 18:30:06 UTC 2023 , Edited by admin on Fri Dec 15 18:30:06 UTC 2023
Code System Code Type Description
CAS
959-98-8
Created by admin on Fri Dec 15 18:30:06 UTC 2023 , Edited by admin on Fri Dec 15 18:30:06 UTC 2023
PRIMARY
FDA UNII
QY5Y9R7G0E
Created by admin on Fri Dec 15 18:30:06 UTC 2023 , Edited by admin on Fri Dec 15 18:30:06 UTC 2023
PRIMARY
CHEBI
4791
Created by admin on Fri Dec 15 18:30:06 UTC 2023 , Edited by admin on Fri Dec 15 18:30:06 UTC 2023
PRIMARY
EPA CompTox
DTXSID9037539
Created by admin on Fri Dec 15 18:30:06 UTC 2023 , Edited by admin on Fri Dec 15 18:30:06 UTC 2023
PRIMARY
ALANWOOD
alpha-endosulfan
Created by admin on Fri Dec 15 18:30:06 UTC 2023 , Edited by admin on Fri Dec 15 18:30:06 UTC 2023
PRIMARY
Related Record Type Details
METABOLIC ENZYME -> SUBSTRATE
METABOLIC ENZYME -> SUBSTRATE
Related Record Type Details
METABOLITE -> PARENT
INN VITRO