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Aromatic building blocks

Phenylmercapturic acid

Also known as N-Acetyl-S-phenyl-L-cysteine, S-Phenyl-N-acetylcysteine, L-Cysteine, N-acetyl-S-phenyl-

CAS 4775-80-8Formula C11H13NO3SMolar mass 239.30 g/molEC 875-018-2
GHS signal word: Warning. Pictograms: Harmful or irritant 4 suppliers listed
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Phenylmercapturic acid chemical structure, C11H13NO3S, CAS 4775-80-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
4775-80-8
Formula
C11H13NO3S
Molar mass
239.30 g/mol
EC number
875-018-2
HS code
293090
Category
Aromatic building blocks

What is Phenylmercapturic acid?

Plain description, key identifiers and synonyms

S-Phenyl-N-Acetylcysteine is a modified form of acetylcysteine that is a metabolite of benzene and may be found in the urine of smokers.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2R)-2-acetamido-3-phenylsulfanylpropanoic acid
CAS number
4775-80-8 CAS number cross-checked
EC number
875-018-2
Molecular formula
C11H13NO3S
UNII
74XI8247P0
MDL number
MFCD16661257
InChIKey
CICOZWHZVMOPJS-JTQLQIEISA-N
InChI
InChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
Canonical SMILES
CC(=O)NC(CSc1ccccc1)C(=O)O
Isomeric SMILES
CC(=O)N[C@@H](CSC1=CC=CC=C1)C(=O)O

Synonyms

  • N-Acetyl-S-phenyl-L-cysteine
  • S-Phenyl-N-acetylcysteine
  • L-Cysteine, N-acetyl-S-phenyl-
  • 2-Acetamido-3-phenylthiopropanoic acid
  • (2S)-2-acetamido-3-phenylsulfanyl-propanoic acid
  • S-Phenylmercapturic acid
  • (2R)-2-acetamido-3-(phenylsulfanyl)propanoic acid
  • (2R)-2-acetamido-3-phenylsulfanylpropanoic acid
  • S-PMA
  • (R)-2-Acetamido-3-(phenylthio)propanoic acid
  • N-Acetyl-3-(phenylthio)alanine, NSC 17197
  • n -acetyl-S-(phenyl)-l-cysteine
  • (2R)-2-acetamido-3-phenylsulfanyl-propanoic acid
  • N-Acetyl-S-phenyl-L-cysteine, analytical standard

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
239.30 g/molcalc.
Exact mass
239.0616 Dacalc.
LogP (octanol/water)
1.37calc.
Topological polar surface area
66.4 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
5calc.
Heavy atoms
16calc.
Rings
1calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.27calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (0 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, c1ccccc1

c1ccccc1

1 ring, 6 atoms, the Benzene ring system.

485,677 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H315Causes skin irritation.
  • H319Causes serious eye irritation.
  • H335May cause respiratory irritation.
Precautionary statements (16)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P332 + P317If skin irritation occurs: Get medical help.
  • P337 + P317If eye irritation persists: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • 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

Phenylmercapturic acid suppliers

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

All 4 suppliers
4 of 4 offers

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Where suppliers are based

4 suppliers in 4 countries

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Phenylmercapturic acid 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.

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Uses and applications

What the substance is used for, by industry and function

Roles

  • animal metabolite
  • biomarker
  • eukaryotic metabolite
  • human metabolite
  • human urinary metabolite
  • indicator
  • mammalian metabolite
  • 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 Phenylmercapturic acid is traded under.

HS 2930.90Indicative HS code

Organo-sulphur compounds, other

World exports in 2024
$5.83B
+0.1% vs 2023, imports $5.93B
2019 to 2024
Top exporters
  1. China40.7%
  2. United States10.9%
  3. Japan9.3%
Top importers
  1. United States13.3%
  2. Brazil12.6%
  3. China6.6%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

Quick answers about Phenylmercapturic acid, based on the data on this page

What is Phenylmercapturic acid?

S-Phenyl-N-Acetylcysteine is a modified form of acetylcysteine that is a metabolite of benzene and may be found in the urine of smokers.

Is Phenylmercapturic acid hazardous?

Phenylmercapturic acid carries the GHS signal word "Warning". Main hazards: causes skin irritation, causes serious eye irritation, may cause respiratory irritation. This summary is not an SDS, always read the supplier safety data sheet.

Guides for buyers

Practical guides that help when you source, ship or handle Phenylmercapturic acid

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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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