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Aromatic building blocks

Petrobactin

CAS 545434-89-7Formula C34H50N6O11Molar mass 718.81 g/mol
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Petrobactin chemical structure, C34H50N6O11, CAS 545434-89-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
545434-89-7
Formula
C34H50N6O11
Molar mass
718.81 g/mol
HS code
292429
Category
Aromatic building blocks

What is Petrobactin?

Plain description, key identifiers and synonyms

petrobactin has been reported in Bacillus anthracis and Marinobacter hydrocarbonoclasticus.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
4-[4-[3-[(3,4-dihydroxybenzoyl)amino]propylamino]butylamino]-2-[2-[4-[3-[(3,4-dihydroxybenzoyl)amino]propylamino]butylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid
CAS number
545434-89-7
Molecular formula
C34H50N6O11
InChIKey
GKIMOVAPSAVJHZ-UHFFFAOYSA-N
InChI
InChI=1S/C34H50N6O11/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)
SMILES (canonical and isomeric)
C1=CC(=C(C=C1C(=O)NCCCNCCCCNC(=O)CC(CC(=O)NCCCCNCCCNC(=O)C2=CC(=C(C=C2)O)O)(C(=O)O)O)O)O

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
718.81 g/molcalc.
Exact mass
718.3538 Dacalc.
LogP (octanol/water)
0.02calc.
Topological polar surface area
278.9 Ųcalc.
Hydrogen bond donors
12calc.
Hydrogen bond acceptors
12calc.
Rotatable bonds
25calc.
Heavy atoms
51calc.
Rings
2calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.5calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Fails (3 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(CCCC(=O)NCCCCNCCCNC(=O)c1ccccc1)NCCCCNCCCNC(=O)c1ccccc1

O=C(CCCC(=O)NCCCCNCCCNC(=O)c1ccccc1)NCCCCNCCCNC(=O)c1ccccc1

2 rings, 43 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.

Petrobactin suppliers

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Petrobactin 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

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 Petrobactin is traded under.

HS 2924.29Indicative HS code

Cyclic amides (including cyclic carbamates) and their derivatives, salts thereof, other

World exports in 2024
$5.69B
−5.1% vs 2023, imports $5.8B
2019 to 2024
Top exporters
  1. China32.3%
  2. Switzerland * partner reported13.6%
  3. Norway * partner reported12.8%
Top importers
  1. United States15.9%
  2. Ireland15.8%
  3. Germany11.9%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Petrobactin?

petrobactin has been reported in Bacillus anthracis and Marinobacter hydrocarbonoclasticus.

What is the CAS number of Petrobactin?

The CAS registry number of Petrobactin is 545434-89-7.

What is the molecular formula and weight of Petrobactin?

The molecular formula of Petrobactin is C34H50N6O11 and its molar mass is 718.81 g/mol.

What is Petrobactin used for?

Known uses and roles of Petrobactin include building blocks in research and laboratory.

Is Petrobactin hazardous?

No GHS hazard classification for Petrobactin 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 Petrobactin?

Petrobactin is usually classified under HS code 292429 (Cyclic amides (including cyclic carbamates) and their derivatives, salts thereof, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Petrobactin?

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

What is the price of Petrobactin?

Suppliers quote Petrobactin 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 Petrobactin

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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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