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Heterocyclic building blocks

Colibactin

CAS 2828423-98-7Formula C37H38N8O7S2Molar mass 770.89 g/mol
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Colibactin chemical structure, C37H38N8O7S2, CAS 2828423-98-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
2828423-98-7
Formula
C37H38N8O7S2
Molar mass
770.89 g/mol
HS code
293410
Category
Heterocyclic building blocks

What is Colibactin?

Plain description, key identifiers and synonyms

Colibactin is a member of the class of 1,3-thiazoles that comprises of two units of 2-[(2-{6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl}acetamido)methyl]-1,3-thiazole-4-carboxylic acid linked together via the formal condensation of the carboxy groups. It is a secondary metabolite produced by certain strains of bacteria found in the human gut such as Escherichia coli. It has the ability to bind covalently to DNA and is strongly associated with colorectal cancer. It has a role as an alkylating agent, a genotoxin, a carcinogenic agent and an Escherichia coli metabolite. It is a secondary carboxamide, a pyrroline, a polyketide, an azaspiro compound and a member of 1,3-thiazoles.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]-N-[[4-[2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]acetamide
CAS number
2828423-98-7
Molecular formula
C37H38N8O7S2
InChIKey
ZWKHDAZPVITMAI-ROUUACIJSA-N
InChI
InChI=1S/C37H38N8O7S2/c1-17-3-5-21(40-17)29-19(36(7-8-36)44-33(29)51)11-26(47)38-13-25(46)23-15-54-35(43-23)32(50)31(49)24-16-53-28(42-24)14-39-27(48)12-20-30(22-6-4-18(2)41-22)34(52)45-37(20)9-10-37/h15-18H,3-14H2,1-2H3,(H,38,47)(H,39,48)(H,44,51)(H,45,52)/t17-,18-/m0/s1
Canonical SMILES
CC1CCC(C2=C(CC(=O)NCC(=O)c3csc(C(=O)C(=O)c4csc(CNC(=O)CC5=C(C6=NC(C)CC6)C(=O)NC56CC6)n4)n3)C3(CC3)NC2=O)=N1
Isomeric SMILES
C[C@H]1CCC(=N1)C2=C(C3(CC3)NC2=O)CC(=O)NCC4=NC(=CS4)C(=O)C(=O)C5=NC(=CS5)C(=O)CNC(=O)CC6=C(C(=O)NC67CC7)C8=N[C@H](CC8)C

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
770.89 g/molcalc.
Exact mass
770.2305 Dacalc.
LogP (octanol/water)
2.53calc.
Topological polar surface area
218.1 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
13calc.
Rotatable bonds
14calc.
Heavy atoms
54calc.
Rings
8calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.49calc.
Formal charge
0calc.
Stereocentres
2calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(CC1=C(C2=NCCC2)C(=O)NC12CC2)NCC(=O)c1csc(C(=O)C(=O)c2csc(CNC(=O)CC3=C(C4=NCCC4)C(=O)NC34CC4)n2)n1

O=C(CC1=C(C2=NCCC2)C(=O)NC12CC2)NCC(=O)c1csc(C(=O)C(=O)c2csc(CNC(=O)CC3=C(C4=NCCC4)C(=O)NC34CC4)n2)n1

8 rings, 52 atoms.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Colibactin suppliers

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Colibactin price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Roles

  • Escherichia coli metabolite
  • aetiopathogenetic role
  • alkylating agent
  • bacterial metabolite
  • carcinogenic agent
  • genotoxin
  • metabolite
  • mutagen
  • prokaryotic metabolite

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Colibactin is traded under.

HS 2934.10Indicative HS code

Compounds containing an unfused thiazole ring (whether or not hydrogenated) in the…

World exports in 2024
$3.88B
−16.1% vs 2023, imports $3.12B
2019 to 2024
Top exporters
  1. Switzerland * partner reported36.4%
  2. Ireland28.8%
  3. China10.0%
Top importers
  1. Canada33.4%
  2. United States14.4%
  3. Ireland13.1%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Colibactin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Colibactin, based on the data on this page

What is Colibactin?

Colibactin is a member of the class of 1,3-thiazoles that comprises of two units of 2-[(2-{6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl}acetamido)methyl]-1,3-thiazole-4-carboxylic acid linked together via the formal condensation of the carboxy groups.

What is the CAS number of Colibactin?

The CAS registry number of Colibactin is 2828423-98-7.

What is the molecular formula and weight of Colibactin?

The molecular formula of Colibactin is C37H38N8O7S2 and its molar mass is 770.89 g/mol.

What is Colibactin used for?

Known uses and roles of Colibactin include building blocks in research and laboratory, escherichia coli metabolite, aetiopathogenetic role, alkylating agent, bacterial metabolite and 5 more.

Is Colibactin hazardous?

No GHS hazard classification for Colibactin is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Colibactin?

Colibactin is usually classified under HS code 293410 (Compounds containing an unfused thiazole ring (whether or not hydrogenated) in the…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Colibactin?

Post a free request on CompoundList and suppliers of Colibactin will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Colibactin?

Suppliers quote Colibactin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Colibactin

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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