itaconic acid - PubChem Public Chemical Database

itaconic acid - Compound Summary (CID 811)

RN given refers to parent cpd; structure

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Drug and Chemical Information: (Total:1)

itaconic acid

Safety and Toxicology

HSDB - Peer-reviewed summary of toxicity and biomedical effects

EINECS - European Inventory of Existing Commercial Chemical Substances

TOXLINE - Citations to the toxicological literature

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BioActivity Results:

Tested in BioAssays: All: 7 Inactive: 7
BioActivity Summary: This Compound

with Similar Compounds

AID: 256 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model L1210 Leukemia (intraperitoneal) in CD2F1 (CDF1) mice

AID: 175 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the mlh1 rad18 strain

AID: 167 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the bub3 strain

AID: 165 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the cln2 rad14 strain

more ...

Properties Computed from Structure:

Molecular Weight	130.09874 [g/mol]
Molecular Formula	C₅H₆O₄
XLogP3-AA	-0.1
H-Bond Donor	2
H-Bond Acceptor	4
Rotatable Bond Count	3
Exact Mass	130.026609
MonoIsotopic Mass	130.026609
Topological Polar Surface Area	74.6
Heavy Atom Count	9
Formal Charge	0
Complexity	158
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
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: 2-methylidenebutanedioic acid
Canonical SMILES: C=C(CC(=O)O)C(=O)O
InChI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

InChIKey: LVHBHZANLOWSRM-UHFFFAOYSA-N

Compound Information:

CID 811

Create Date: 2004-09-16

Similar Compounds: 27 Links

Similar Conformers: 176 Links View Conformers