EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
UNII	LU39SC9JYL
EPA CompTox	DTXSID0025074

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

UNII

LU39SC9JYL

EPA CompTox

DTXSID0025074


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


InChI Key	UIAFKZKHHVMJGS-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1O)O)C(=O)O
InChI	InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)

InChI Key

UIAFKZKHHVMJGS-UHFFFAOYSA-N

Smiles

C1=CC(=C(C=C1O)O)C(=O)O

InChI

InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)

Property Name	Value
Molecular Formula	C7H6O4
Molecular Weight	154.03
AlogP	0.8
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	77.76
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H6O4

Molecular Weight

154.03

AlogP

0.8

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

77.76

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	89-86-1
NORMAN SUSDAT
FDA SRS	LU39SC9JYL
PubChem	1491
ChemSpider	1446.0

Resources

Reference

CAS NUMBER

89-86-1

NORMAN SUSDAT

FDA SRS

LU39SC9JYL

PubChem

1491

ChemSpider

1446.0


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).

2,4-DIHYDROXYBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References