EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID501018295

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID501018295


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


InChI Key	AFVLVVWMAFSXCK-VMPITWQZSA-N
Smiles	C1=CC(=CC=C1C=C(C#N)C(=O)O)O
InChI	InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+

InChI Key

AFVLVVWMAFSXCK-VMPITWQZSA-N

Smiles

C1=CC(=CC=C1C=C(C#N)C(=O)O)O

InChI

InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+

Property Name	Value
Molecular Formula	C10H7N1O3
Molecular Weight	189.04
AlogP	1.38
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	81.32
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H7N1O3

Molecular Weight

189.04

AlogP

1.38

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

81.32

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	28166-41-8
NORMAN SUSDAT
PubChem	5328791
ChemSpider	4485953.0

Resources

Reference

CAS NUMBER

28166-41-8

NORMAN SUSDAT

PubChem

5328791

ChemSpider

4485953.0


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).

(2E)-2-CYANO-3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID

Structure

Physicochemical Descriptors

Cross References