EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	95X2BV4W8R
EPA CompTox	DTXSID2021101

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

95X2BV4W8R

EPA CompTox

DTXSID2021101


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	ZRWPUFFVAOMMNM-UHFFFAOYSA-N
Smiles	C1C=C2C(=CC(=O)O2)C(O1)O
InChI	InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2

InChI Key

ZRWPUFFVAOMMNM-UHFFFAOYSA-N

Smiles

C1C=C2C(=CC(=O)O2)C(O1)O

InChI

InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2

Property Name	Value
Molecular Formula	C7H6O4
Molecular Weight	154.03
AlogP	-0.3
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	55.76
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H6O4

Molecular Weight

154.03

AlogP

-0.3

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

0.0

Polar Surface Area

55.76

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	149-29-1
NORMAN SUSDAT
FDA SRS	95X2BV4W8R
PubChem	4696
ChemSpider	4534.0

Resources

Reference

CAS NUMBER

149-29-1

NORMAN SUSDAT

FDA SRS

95X2BV4W8R

PubChem

4696

ChemSpider

4534.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PATULIN

Structure

Physicochemical Descriptors

Cross References