Phenacid
PubChem CID
25306
Structure
Molecular Formula
Synonyms
- Phenacid
- 10477-72-2
- Phenylacetic acid mustard
- Chlorphenacil
- Chlorphenacyl
Molecular Weight
276.16 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-25
Chemical Structure Depiction
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C12H15Cl2NO2/c13-5-7-15(8-6-14)11-3-1-10(2-4-11)9-12(16)17/h1-4H,5-9H2,(H,16,17)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
RQAFMLCWWGDNLI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC(=CC=C1CC(=O)O)N(CCCl)CCCl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H15Cl2NO2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 4-(N,N-bis(2-chloroethyl)amino)phenylacetic acid
- chlorphenacyl
- p-(N,N-bis(2-chloroethyl)amino)phenylacetic acid
- phenacid
- phenacid, sodium salt
- phenylacetic mustard
- Phenacid
- 10477-72-2
- Phenylacetic acid mustard
- Chlorphenacil
- Chlorphenacyl
- Khlorfenatsil
- Phenylacetic mustard
- N,N-Bis(2-chloroethyl)-p-aminophenylacetic acid
- PAAM
- NSC 71964
- 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid
- p-N,N-(Dichloroethyl)aminophenylacetic acid
- N,N-Bis(chloroethyl)-p-aminophenylacetic acid
- UNII-32842A3UZP
- CB 1331
- BRN 0960062
- 32842A3UZP
- 4-(Bis(2-chloroethyl)amino)benzeneacetic acid
- (p-(Bis(2-chloroethyl)amino)phenyl)acetic acid
- NSC-71964
- (4-(Bis(2-chloroethyl)amino)phenyl)acetic acid
- p-(N,N-Di(2-chloroethyl)amino)phenylacetic acid
- p-N,N-Di-(2-chloroethyl)aminophenyl acetic acid
- 2-{4-[di(2-chloroethyl)amino]phenyl}acetic acid
- 2-(p-(Bis(2-chloroethyl)amino)phenyl)acetic acid
- Benzeneacetic acid, 4-[bis(2-chloroethyl)amino]-
- Acetic acid, (p-(bis(2-chloroethyl)amino)phenyl)-
- DTXSID40146714
- 4-14-00-01313 (Beilstein Handbook Reference)
- Benzeneacetic acid, 4-(bis(2-chloroethyl)amino)-
- ACETIC ACID, 2-(p-(BIS(2-CHLOROETHYL)AMINO)PHENYL)-
- PHENYLACETIC ACID MUSTARD (0.25%)
- 4-[Bis(2-chloroethyl)amino]benzeneacetic Acid
- 4-(N,N-bis(2-chloroethyl)amino)phenylacetic acid
- (P-BIS(2-CHLOROETHYL)AMINOPHENYL)ACETIC ACID
- Acetic acid, [p-[bis(2-chloroethyl)amino]phenyl]-
- BIS(2-CHLOROETHYL)AMINOBENZENEACETIC ACID, 4-
- [p-[Bis(2-chloroethyl)amino]phenyl]acetic acid
- [4-[Bis(2-chloroethyl)amino]phenyl]acetic acid
- p-[N,N-Di(2-chloroethyl)amino]phenylacetic acid
- 2-(4-(bis(2-chloroethyl)amino)phenyl)acetic acid
- 2-[p-[Bis(2-chloroethyl)amino]phenyl]acetic acid
- 4-[N,N-Bis(2-chloroethyl)amino]phenylacetic acid
- CHEMBL518
- NCIOpen2_003741
- p-(N,N-bis(2-chloroethyl)amino)phenylacetic acid
- SCHEMBL7468547
- DTXCID5069205
- RQAFMLCWWGDNLI-UHFFFAOYSA-N
- NSC71964
- AKOS000588971
- DA-76814
- HY-136327
- CS-0128229
- p-[di-(2-chloroethyl)amino]phenylacetic acid
- SR-01000313749
- 4-BIS(2-CHLOROETHYL)AMINOBENZENEACETIC ACID
- SR-01000313749-1
- Q27256160
- Acetic acid, (p-(bis(2-chloroethyl)amino)phenyl)-(8CI)
- Phenylacetic Mustard; Benzeneacetic acid, 4-[bis(2-chloroethyl)amino]- (9CI, ACI); 4-[Bis(2-chloroethyl)amino]benzeneacetic acid (ACI); Acetic acid, [p-[bis(2-chloroethyl)amino]phenyl]- (6CI, 8CI); 2-[p-[Bis(2-chloroethyl)amino]phenyl]acetic acid; 4-[N,N-Bis(2-chloroethyl)amin
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
276.16 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
275.0479841 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
275.0479841 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
40.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
225
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=RQAFMLCWWGDNLI-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/4-[Bis(2-chloroethyl)amino]benzeneacetic acidhttps://commonchemistry.cas.org/detail?cas_rn=10477-72-2
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingN,N-BIS(2-CHLOROETHYL)-P-AMINOPHENYLACETIC ACIDhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/32842A3UZP
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Comparative Toxicogenomics Database (CTD)LICENSEIt is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.http://ctdbase.org/about/legal.jsp
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingChlorphenacilhttp://www.hmdb.ca/metabolites/HMDB0250131
- Japan Chemical Substance Dictionary (Nikkaji)
- PharmGKBLICENSEPharmGKB data are subject to the Creative Commons Attribution-ShareALike 4.0 license (https://creativecommons.org/licenses/by-sa/4.0/).https://www.pharmgkb.org/page/policiesphenylacetic acid mustardhttps://www.pharmgkb.org/chemical/PA166182578
- SpectraBase2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acidhttps://spectrabase.com/spectrum/6vyr46bD7XW
- Springer Nature
- WikidataN,N-bis(2-chloroethyl)-p-aminophenylacetic acidhttps://www.wikidata.org/wiki/Q27256160
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388308631https://pubchem.ncbi.nlm.nih.gov/substance/388308631
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