CompoundList
Sign in
Amino acids and derivatives

Orb1223629

Formula C16H19N7Na2O7S3Molar mass 563.55 g/molEC 800-133-1
GHS signal word: Danger. Pictograms: Harmful or irritant, Serious health hazard
Get quotes Safety data
Orb1223629 chemical structure, C16H19N7Na2O7S3
2D chemical structure

Key facts

What buyers check first

All properties
Formula
C16H19N7Na2O7S3
Molar mass
563.55 g/mol
EC number
800-133-1
HS code
294190
Category
Amino acids and derivatives

What is Orb1223629?

Plain description, key identifiers and synonyms

Orb1223629 is a chemical substance with the molecular formula C16H19N7Na2O7S3 and a molar mass of 563.55 g/mol. The IUPAC name is disodium, (6R,7S)-7-[[2-[(2S)-2-amino-2-carboxylatoethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
disodium, (6R,7S)-7-[[2-[(2S)-2-amino-2-carboxylatoethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
EC number
800-133-1
Molecular formula
C16H19N7Na2O7S3
InChIKey
BXOZILGWLHBNHS-NBNOOELXSA-L
InChI
InChI=1S/C16H21N7O7S3.2Na/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26;;/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28);;/q;2*+1/p-2/t8-,14-,16+;;/m1../s1
Canonical SMILES
COC1(NC(=O)CSCC(N)C(=O)[O-])C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC21.[Na+].[Na+]
Isomeric SMILES
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSC[C@H](C(=O)[O-])N)OC)SC2)C(=O)[O-].[Na+].[Na+]

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
563.55 g/molcalc.
Exact mass
563.0303 Dacalc.
LogP (octanol/water)
-10.5calc.
Topological polar surface area
208.5 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
14calc.
Rotatable bonds
11calc.
Heavy atoms
35calc.
Rings
3calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.56calc.
Formal charge
0calc.
Stereocentres
3calc.
Components
3calc.
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=C1CC2SCC(CSc3nnn[nH]3)=CN12

O=C1CC2SCC(CSc3nnn[nH]3)=CN12

3 rings, 16 atoms.

31 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS07: Harmful or irritant
Harmful or irritant
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H302Harmful if swallowed.
  • H334May cause allergy or asthma symptoms or breathing difficulties if inhaled.
Precautionary statements (12)
  • P233Keep container tightly closed.
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P284In case of inadequate ventilation wear respiratory protection.
  • P301 + P317If swallowed: Get medical help.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P330Rinse mouth.
  • P342 + P316If experiencing respiratory symptoms: Get emergency medical help immediately.
  • P403Store in a well-ventilated place.
  • P501Dispose of contents and container in accordance with local regulations.

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

Full safety data and first aid

Orb1223629 suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

No supplier listings yet

Post one free request and suppliers who make or trade Orb1223629 can send you quotes. Your contact details stay private until you accept a quote.

Request quotesSell this chemical

Orb1223629 price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

Get latest price

Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

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 Orb1223629 is traded under.

HS 2941.90Indicative HS code

Antibiotics, other

World exports in 2024
$6.39B
+2.3% vs 2023, imports $6.97B
2019 to 2024
Top exporters
  1. China39.7%
  2. United States11.3%
  3. Switzerland * partner reported10.9%
Top importers
  1. Italy15.0%
  2. India * partner reported12.0%
  3. China8.7%

* Partner reported figures, a lower bound.

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

The HS code shown for Orb1223629 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb1223629, based on the data on this page

What is Orb1223629?

Orb1223629 is a chemical substance with the molecular formula C16H19N7Na2O7S3 and a molar mass of 563.55 g/mol. The IUPAC name is disodium, (6R,7S)-7-[[2-[(2S)-2-amino-2-carboxylatoethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the molecular formula and weight of Orb1223629?

The molecular formula of Orb1223629 is C16H19N7Na2O7S3 and its molar mass is 563.55 g/mol.

Is Orb1223629 hazardous?

Orb1223629 carries the GHS signal word "Danger". Main hazards: harmful if swallowed, may cause allergy or asthma symptoms or breathing difficulties if inhaled. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Orb1223629?

Orb1223629 is usually classified under HS code 294190 (Antibiotics, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb1223629?

Post a free request on CompoundList and suppliers of Orb1223629 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb1223629?

Suppliers quote Orb1223629 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 Orb1223629

Get quotes for Orb1223629

Post one free request with your grade, quantity and destination. Matching suppliers send quotes you can compare side by side.
Post a request Sell Orb1223629
Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
Embed this structure on your websiteShow code

Paste this code into your page to show the 2D structure of Orb1223629 with a 3D view, its CAS number where known and a link back to this page. Free to use with the link kept.

<iframe src="https://www.compoundlist.com/embed/structure/orb1223629-cid-45108235" title="Orb1223629 structure on CompoundList" width="360" height="420" style="border:1px solid #E7E2DA;border-radius:12px;max-width:100%" loading="lazy" referrerpolicy="strict-origin-when-cross-origin"></iframe>
Preview the embed

Explore more in Amino acids and derivatives or HS code 294190

Price on request
Free quotes, contact stays private
Get quotes