Computational Toxicology Research Program

---

Chemical Name: Guanidine, mononitrate
IUPAC Name: guanidine nitrate
CAS RN: 506-93-4
Description: single chemical compound
STRUCTURE Formula: CH6N4O3
Molecular Weight: 122.0833
SMILES: N=C(N)N.[O-][N+](O)=O
Note: parent [113-00-8]

---

---

Chemical Name: 2-Butene, 2-methyl-
IUPAC Name: 2-methylbut-2-ene
CAS RN: 513-35-9
Description: single chemical compound
STRUCTURE Formula: C5H10
Molecular Weight: 70.1329
SMILES: C/C(C)=C/C
Note:

---

---

Chemical Name: Carbamodithioic acid, monoammonium salt
IUPAC Name: ammonium dithiocarbamate
CAS RN: 513-74-6
Description: single chemical compound
STRUCTURE Formula: CH6N2S2
Molecular Weight: 110.2017
SMILES: NC([S-])=S.[NH4+]
Note: parent [594-07-0]

---

---

Chemical Name: Benzene, (2-chloro-1,1-dimethylethyl)-
IUPAC Name: (2-chloro-1,1-dimethylethyl)benzene
CAS RN: 515-40-2
Description: single chemical compound
STRUCTURE Formula: C10H13Cl
Molecular Weight: 168.6632
SMILES: ClCC(C)(C)C1=CC=CC=C1
Note:

---

---

Chemical Name: Phenol, 2,3-dimethyl-
IUPAC Name: 2,3-dimethylphenol
CAS RN: 526-75-0
Description: single chemical compound
STRUCTURE Formula: C8H10O
Molecular Weight: 122.1644
SMILES: Cc1c(C)cccc1O
Note:

---

---

Chemical Name: D-Gluconic acid
IUPAC Name: D-gluconic acid
CAS RN: 526-95-4
Description: single chemical compound
STRUCTURE Formula: C6H12O7
Molecular Weight: 196.1553
SMILES: OC([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)=O
Note: stereochem

---

---

Chemical Name: D-Gluconic acid, monosodium salt
IUPAC Name: sodium D-gluconate
CAS RN: 527-07-1
Description: single chemical compound
STRUCTURE Formula: C6H11NaO7
Molecular Weight: 218.1371
SMILES: [O-]C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)=O.[Na+]
Note: stereochem, parent [526-95-4]

---

---

Chemical Name: Phenol, 2,4,6-trimethyl-
IUPAC Name: 2,4,6-trimethylphenol
CAS RN: 527-60-6
Description: single chemical compound
STRUCTURE Formula: C9H12O
Molecular Weight: 136.191
SMILES: OC1=C(C)C=C(C)C=C1C
Note:

---

---

Chemical Name: o-Dinitrobenzene
IUPAC Name: 1,2-dinitrobenzene
CAS RN: 528-29-0
Description: single chemical compound
STRUCTURE Formula: C6H4N2O4
Molecular Weight: 168.107
SMILES: O=[N+]([O-])c1ccccc1[N+]([O-])=O
Note:

---

---

Chemical Name: 1,2,4-Benzenetricarboxylic acid
IUPAC Name: benzene-1,2,4-tricarboxylic acid
CAS RN: 528-44-9
Description: single chemical compound
STRUCTURE Formula: C9H6O6
Molecular Weight: 210.1403
SMILES: O=C(C(C=C(C(O)=O)C=C1)=C1C(O)=O)O
Note:

---

---

Chemical Name: 1-Naphthalenol, 1,2,3,4-tetrahydro-
IUPAC Name: 1,2,3,4-tetrahydronaphthalen-1-ol
CAS RN: 529-33-9
Description: single chemical compound
STRUCTURE Formula: C10H12O
Molecular Weight: 148.2017
SMILES: OC2C1=C(CCC2)C=CC=C1
Note:

---

---

Chemical Name: 1(2H)-Naphthalenone, 3,4-dihydro-
IUPAC Name: 3,4-dihydronaphthalen-1(2H)-one
CAS RN: 529-34-0
Description: single chemical compound
STRUCTURE Formula: C10H10O
Molecular Weight: 146.1858
SMILES: O=C2C1=C(CCC2)C=CC=C1
Note:

---

---

Chemical Name: Benzoic acid, sodium salt
IUPAC Name: sodium benzoate
CAS RN: 532-32-1
Description: single chemical compound
STRUCTURE Formula: C7H5NaO2
Molecular Weight: 144.1032
SMILES: C1(=CC=CC=C1)C(=O)[O-].[Na+]
Note: parent [65-85-0]

---

---

Chemical Name: 2H-1,3,5-Thiadiazine-2-thione, tetrahydro-3,5-dimethyl-
IUPAC Name: 3,5-dimethyl-1,3,5-thiadiazinane-2-thione
CAS RN: 533-74-4
Description: single chemical compound
STRUCTURE Formula: C5H10N2S2
Molecular Weight: 162.2763
SMILES: CN1CN(C)CSC1=S
Note:

---

---

Chemical Name: Ethane, 1,1-dimethoxy-
IUPAC Name: 1,1-dimethoxyethane
CAS RN: 534-15-6
Description: single chemical compound
STRUCTURE Formula: C4H10O2
Molecular Weight: 90.121
SMILES: CC(OC)OC
Note:

---