Standard Article

Structural and Toxic Mechanism-Based Approaches to Designing Safer Chemicals

Part 9. Designing Safer Chemicals

  1. Stephen C. DeVito

Published Online: 15 APR 2012

DOI: 10.1002/9783527628698.hgc098

Handbook of Green Chemistry

Handbook of Green Chemistry

How to Cite

DeVito, S. C. 2012. Structural and Toxic Mechanism-Based Approaches to Designing Safer Chemicals. Handbook of Green Chemistry. 9:4:77–106.

Author Information

  1. U.S. Environmental Protection Agency, Office of Environmental Information, Toxics Release Inventory Program, Washington, DC, USA

Publication History

  1. Published Online: 15 APR 2012

Abstract

The sections in this article are

  • Toxicophores
    • Electrophilic Toxicophores
  • Designing Safer Electrophilic Substances
  • Structure–Activity Relationships
    • Aliphatic Carboxylic Acids
    • Organonitriles
  • Quantitative Structure–Activity Relationships (QSARs)
  • Isosteric Substitution as a Strategy for the Design of Safer Chemicals
    • Isosteric Substitution in the Design of Safer Drug Substances
    • Isosteric Substitution in the Design of Safer Pesticides
    • Isosteric Substitution in the Design of Safer Commercial Chemicals
  • Conclusion
  • Disclaimer

Keywords:

  • safer chemicals;
  • chemical design;
  • toxicophores;
  • electrophiles;
  • isosteric substitution;
  • green chemistry

Featured Compounds

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  1. 1 - 47
Compound 3
Molecular Weight:Not Available
Molecular Formula:Not Available
InChIKey:Not Available
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Compound 4
Molecular Weight:Not Available
Molecular Formula:Not Available
InChIKey:Not Available
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Compound 5
Molecular Weight:Not Available
Molecular Formula:Not Available
InChIKey:Not Available
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Compound 6
Molecular Weight:100.1158
Molecular Formula:C5H8O2
InChIKey:VVQNEPGJFQJSBK-UHFFFAOYSA-N
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Compound 7
Molecular Weight:100.1158
Molecular Formula:C5H8O2
InChIKey:JIGUQPWFLRLWPJ-UHFFFAOYSA-N
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Compound 8
Molecular Weight:95.0993
Molecular Formula:C5H5NO
InChIKey:MBEQREFLONMSSX-UHFFFAOYSA-N
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Compound 9
Molecular Weight:81.0727
Molecular Formula:C4H3NO
InChIKey:MJDVPXPHTLECMC-UHFFFAOYSA-N
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Compound 10
Molecular Weight:Not Available
Molecular Formula:Not Available
InChIKey:Not Available
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Compound 11
Molecular Weight:Not Available
Molecular Formula:Not Available
InChIKey:Not Available
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Compound 12
Molecular Weight:144.2114
Molecular Formula:C8H16O2
InChIKey:NIJJYAXOARWZEE-UHFFFAOYSA-N
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Compound 13
Molecular Weight:144.2114
Molecular Formula:C8H16O2
InChIKey:OBETXYAYXDNJHR-UHFFFAOYSA-N
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Compound 14
Molecular Weight:142.1956
Molecular Formula:C8H14O2
InChIKey:UMYDNZXEHYSVFY-UHFFFAOYSA-N
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Compound 15
Molecular Weight:140.1797
Molecular Formula:C8H12O2
InChIKey:KWBNQXQUIZBELR-UHFFFAOYSA-N
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Compound 16
Molecular Weight:172.2646
Molecular Formula:C10H20O2
InChIKey:KQYRYPXQPKPVSP-UHFFFAOYSA-N
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Compound 17
Molecular Weight:158.238
Molecular Formula:C9H18O2
InChIKey:KTHXOYWHJBTQNC-UHFFFAOYSA-N
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Compound 18
Molecular Weight:156.2221
Molecular Formula:C9H16O2
InChIKey:GWWSVZJJFFBGDK-UHFFFAOYSA-N
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Compound 19
Molecular Weight:154.2063
Molecular Formula:C9H14O2
InChIKey:CIPDGBZQHUXNFQ-UHFFFAOYSA-N
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Compound 20
Molecular Weight:158.238
Molecular Formula:C9H18O2
InChIKey:CYNQKJPFHUKKSF-UHFFFAOYSA-N
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Compound 21
Molecular Weight:158.238
Molecular Formula:C9H18O2
InChIKey:LYIMSMCQBKXQDK-UHFFFAOYSA-N
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Compound 22
Molecular Weight:162.2019
Molecular Formula:C8H15FO2
InChIKey:ZXKAAVCEVXTAMD-UHFFFAOYSA-N
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Compound 23
Molecular Weight:140.1797
Molecular Formula:C8H12O2
InChIKey:UUILWXIBBZVJDU-FNORWQNLSA-N
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Compound 26
Molecular Weight:69.1051
Molecular Formula:C4H7N
InChIKey:Not Available
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Compound 27
Molecular Weight:83.1317
Molecular Formula:C5H9N
InChIKey:RFFFKMOABOFIDF-UHFFFAOYSA-N
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Compound 28
Molecular Weight:83.1317
Molecular Formula:C5H9N
InChIKey:QHDRKFYEGYYIIK-UHFFFAOYSA-N
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Compound 29
Molecular Weight:83.1317
Molecular Formula:C5H9N
InChIKey:RCEJCSULJQNRQQ-UHFFFAOYSA-N
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Compound 30
Molecular Weight:117.1479
Molecular Formula:C8H7N
InChIKey:SUSQOBVLVYHIEX-UHFFFAOYSA-N
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Compound 31
Molecular Weight:71.0779
Molecular Formula:C3H5NO
InChIKey:Not Available
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Compound 32
Molecular Weight:71.0779
Molecular Formula:C3H5NO
InChIKey:WOFDVDFSGLBFAC-UHFFFAOYSA-N
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Compound 33
Molecular Weight:78.1118
Molecular Formula:C6H6
InChIKey:UHOVQNZJYSORNB-UHFFFAOYSA-N
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Compound 34
Molecular Weight:79.0999
Molecular Formula:C5H5N
InChIKey:Not Available
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Compound 35
Molecular Weight:84.14
Molecular Formula:C4H4S
InChIKey:YTPLMLYBLZKORZ-UHFFFAOYSA-N
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Compound 36
Molecular Weight:242.3145
Molecular Formula:C19H14
InChIKey:DIIFUCUPDHMNIV-UHFFFAOYSA-N
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Compound 37
Molecular Weight:260.3049
Molecular Formula:C19H13F
InChIKey:WBCHNORVHGIXDF-UHFFFAOYSA-N
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Compound 38
Molecular Weight:244.38
Molecular Formula:C9H16N4S2
InChIKey:FPBPLBWLMYGIQR-UHFFFAOYSA-N
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Compound 39
Molecular Weight:252.339
Molecular Formula:C10H16N6S
InChIKey:AQIXAKUUQRKLND-UHFFFAOYSA-N
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Compound 40
Molecular Weight:392.5057
Molecular Formula:C26H29FO2
InChIKey:MJGMFKLLOFXJII-UHFFFAOYSA-N
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Compound 41
Molecular Weight:408.5805
Molecular Formula:C25H29FO2Si
InChIKey:HPYNBECUCCGGPA-UHFFFAOYSA-N
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Compound 42
Molecular Weight:221.037
Molecular Formula:C8H6Cl2O3
InChIKey:Not Available
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Compound 43
Molecular Weight:256.471
Molecular Formula:C7H4Cl3NO3
InChIKey:REEQLXCGVXDJSQ-UHFFFAOYSA-N
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Compound 44
Molecular Weight:757.668
Molecular Formula:C32H22CrN6NaO8S2
InChIKey:CFJCBBGEELWSID-UHFFFAOYSA-J
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Compound 45
Molecular Weight:761.517
Molecular Formula:C32H22FeN6NaO8S2
InChIKey:WIUSSPAAZAOUEP-UHFFFAOYSA-J
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Compound 46
Molecular Weight:198.269
Molecular Formula:C6H6N4S2
InChIKey:MRFMTBTUKQIBDI-UHFFFAOYSA-N
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Compound 47
Molecular Weight:186.2132
Molecular Formula:C10H10N4
InChIKey:QEIRCDAYPQFYBI-UHFFFAOYSA-N
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Compound 48
Molecular Weight:698.633
Molecular Formula:C32H22N4Na2O8S2
InChIKey:AYFYTKSXWZWVJG-UHFFFAOYSA-L
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Compound 49
Molecular Weight:700.609
Molecular Formula:C30H20N6Na2O8S2
InChIKey:GHEBBNYOHYFIBU-UHFFFAOYSA-L
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Compound 50
Molecular Weight:101.1221
Molecular Formula:C5H8FN
InChIKey:OLGNQUJAWFDNNH-UHFFFAOYSA-N
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Compound 51
Molecular Weight:153.1288
Molecular Formula:C8H5F2N
InChIKey:ZXRSVNNZHVTXIL-UHFFFAOYSA-N
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