Computational Toxicology Research Program

---

Chemical Name: Acetic acid, manganese(2+) salt
IUPAC Name: manganese(2+) diacetate
CAS RN: 638-38-0
Description: single chemical compound
STRUCTURE Formula: C4H6MnO4
Molecular Weight: 173.0261
SMILES: O=C(C)[O-].O=C(C)[O-].[Mn+2]
Note: parent [64-19-7]

---

---

Chemical Name: Octadecanenitrile
IUPAC Name: stearonitrile
CAS RN: 638-65-3
Description: single chemical compound
STRUCTURE Formula: C18H35N
Molecular Weight: 265.4772
SMILES: N#CCCCCCCCCCCCCCCCCC
Note:

---

---

Chemical Name: 2,3-Quinolinedecarboxylic acid
IUPAC Name: quinoline-2,3-dicarboxylic acid
CAS RN: 643-38-9
Description: single chemical compound
STRUCTURE Formula: C11H7NO4
Molecular Weight: 217.1776
SMILES: O=C(O)C1=C(C(O)=O)C=C2C(C=CC=C2)=N1
Note:

---

---

Chemical Name: Phosphonous dichloride, phenyl-
IUPAC Name: phenylphosphonous dichloride
CAS RN: 644-97-3
Description: single chemical compound
STRUCTURE Formula: C6H5Cl2P
Molecular Weight: 178.9837
SMILES: ClP(C1=CC=CC=C1)Cl
Note:

---

---

Chemical Name: 2-Hexenal, 2-ethyl-
IUPAC Name: (2E)-2-ethylhex-2-enal
CAS RN: 645-62-5
Description: single chemical compound
STRUCTURE Formula: C8H14O
Molecular Weight: 126.1962
SMILES: O=CC(=CCCC)CC
Note: stereochem

---

---

Chemical Name: 1,3-Dioxolane
IUPAC Name: 1,3-dioxolane
CAS RN: 646-06-0
Description: single chemical compound
STRUCTURE Formula: C3H6O2
Molecular Weight: 74.0785
SMILES: O1COCC1
Note:

---

---

Chemical Name: Octadecanoic acid, 2-methylpropyl ester
IUPAC Name: isobutyl stearate
CAS RN: 646-13-9
Description: single chemical compound
STRUCTURE Formula: C22H44O2
Molecular Weight: 340.5836
SMILES: O=C(OCC(C)C)CCCCCCCCCCCCCCCCC
Note:

---

---

Chemical Name: 1-Docosanol
IUPAC Name: docosan-1-ol
CAS RN: 661-19-8
Description: single chemical compound
STRUCTURE Formula: C22H46O
Molecular Weight: 326.6
SMILES: OCCCCCCCCCCCCCCCCCCCCCC
Note:

---

---

Chemical Name: D-arabino-2-Hexulosonic acid
IUPAC Name: D-fructosonic acid
CAS RN: 669-90-9
Description: single chemical compound
STRUCTURE Formula: C6H10O7
Molecular Weight: 194.1394
SMILES: OC(C([C@H]([C@@H]([C@@H](CO)O)O)O)=O)=O
Note: stereochem, tautomers

---