EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	4P8QP9768A
EPA CompTox	DTXSID6032514

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

4P8QP9768A

EPA CompTox

DTXSID6032514


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


InChI Key	ZWLUXSQADUDCSB-UHFFFAOYSA-N
Smiles	O=Cc1ccccc1C=O
InChI	InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H

InChI Key

ZWLUXSQADUDCSB-UHFFFAOYSA-N

Smiles

O=Cc1ccccc1C=O

InChI

InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H

Property Name	Value
Molecular Formula	C8H6O2
Molecular Weight	134.04
AlogP	1.31
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	34.14
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H6O2

Molecular Weight

134.04

AlogP

1.31

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

34.14

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	643-79-8
NORMAN SUSDAT
FDA SRS	4P8QP9768A
PubChem	4807
ChemSpider	4642.0

Resources

Reference

CAS NUMBER

643-79-8

NORMAN SUSDAT

FDA SRS

4P8QP9768A

PubChem

4807

ChemSpider

4642.0


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).

1,2-BENZENEDICARBOXALDEHYDE

Structure

Physicochemical Descriptors

Cross References