Aspartic Acid - Substance Summary (SID 841716)
One of the non-essential amino acids commonly occurring in the L-form. It is found in animals and plants, especially in sugar cane and sugar beets. It may be a neurotransmitter.
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Chemical ClassificationSafety and Toxicology
HSDB - Peer-reviewed summary of toxicity and biomedical effects | CCRIS - Carcinogenicity, tumor promotion, tumor inhibition, and mutagenicity tests | EINECS - European Inventory of Existing Commercial Chemical Substances | EINECS - European Inventory of Existing Commercial Chemical Substances | EINECS - European Inventory of Existing Commercial Chemical Substances | EINECS - European Inventory of Existing Commercial Chemical Substances | GENETOX - Genetic toxicology information | TOXLINE - Citations to the toxicological literature | TOXLINE - Citations to the toxicological literature | TOXLINE - Citations to the toxicological literature | TOXLINE - Citations to the toxicological literature | Household Products - Information on household products containing a chemical |
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 Data Source: 
Depositor: BINDExternal ID: 1504
 Properties Computed from Structure:
| Molecular Weight | 133.10268 [g/mol] | | Molecular Formula | C4H7NO4 | | XLogP3 | -2.8 | | H-Bond Donor | 3 | | H-Bond Acceptor | 5 | | Rotatable Bond Count | 3 | | Exact Mass | 133.037508 | | MonoIsotopic Mass | 133.037508 | | Topological Polar Surface Area | 101 | | Heavy Atom Count | 9 | | Formal Charge | 0 | | Complexity | 133 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 1 | | Undefined Atom StereoCenter Count | 0 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: (2S)-2-aminobutanedioic acid
Canonical SMILES: C(C(C(=O)O)N)C(=O)O
Isomeric SMILES: C([C@@H](C(=O)O)N)C(=O)O
InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
Substance Information:
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| Compound ID | 5960 |
| | Molecular Weight | 133.10268 [g/mol] |
| | Molecular Formula | C4H7NO4 |
| | XLogP3 | -2.8 |
| | H-Bond Donor | 3 |
| | H-Bond Acceptor | 5 |
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