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CAS 115-28-6 Chlorendic Acid molecular structure lightbox
CAS RN: 115-28-6

Chlorendic Acid

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251221 100g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260626 25g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260115 500g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250313 5g / 25g / 100g / 500g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: ICTH0054
  • Purity/Analytical Methods: >98.0%(T)
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115-28-6 / 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

CHLORENDIC ACID | 1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid | HET acid

Standard CAS: 115-28-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
115-28-6
Multi CAS
Yes
Molecular Formula
C9H4Cl6O4
Molecular Weight
388.800000
Exact Mass
387.821125
SMILES
C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O
InChI
InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)
InChIKey
DJKGDNKYTKCJKD-UHFFFAOYSA-N
Synonyms
CHLORENDIC ACID 1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid HET acid Kyselina het Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 1,4,5,6,7,7-hexachloro-

Physical Properties

Melting Point
406 to 410 °F (NTP, 1992) 208-210 °C, sealed tube; 230-235 °C, open tube Melting point: decomposes to the anhydride.
Density
0.95 (NTP, 1992) - Less dense than water; will float
Physical Description
Chlorendic acid appears as fine white free-flowing crystals or white powder. Odorless. (NTP, 1992) White odorless solid; [CAMEO]
Appearance
Crystalline solid
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (NTP, 1992) PRECAUTIONS FOR "CARCINOGENS": Storage site should be as close as practical to lab in which carcinogens are to be used, so that only small quantities required for ... expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... should be kept, showing quantity of carcinogen & date it was acquired ... Facilities for dispensing ... should be contiguous to storage area. /Chemical Carcinogens/

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
72.59
TPSA
74.6

LogP / Solubility

WLOGP
3.23
MLOGP
2.87
XLogP3
2
Consensus LogP
2.7
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Corrosive Irritant Health Hazard
Signal
Danger Warning
GHS Hazard Statements
H315 (74.2%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (16.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (82.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (73.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H350 (74.2%): May cause cancer [Danger Carcinogenicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 P203, P280, P318, P405, and P501 P203, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P318, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501

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