EcoDrugPlus


Keyword(s):	Human Metabolites ; Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID701256780

Keyword(s):

Human Metabolites ; Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID701256780


InChI Key	RJJVVYVLHWMYAA-WEVVVXLNSA-N
Smiles	COc1cc(C=NO)ccc1O
InChI	InChI=1S/C8H9NO3/c1-12-8-4-6(5-9-11)2-3-7(8)10/h2-5,10-11H,1H3/b9-5+

InChI Key

RJJVVYVLHWMYAA-WEVVVXLNSA-N

Smiles

COc1cc(C=NO)ccc1O

InChI

InChI=1S/C8H9NO3/c1-12-8-4-6(5-9-11)2-3-7(8)10/h2-5,10-11H,1H3/b9-5+

Property Name	Value
Molecular Formula	C8H9N1O3
Molecular Weight	167.06
AlogP	1.21
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	62.05
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H9N1O3

Molecular Weight

167.06

AlogP

1.21

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

62.05

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	134283-49-1
NORMAN SUSDAT
ChemSpider	11319763.0

Resources

Reference

CAS NUMBER

134283-49-1

NORMAN SUSDAT

ChemSpider

11319763.0


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).

[C(E)]-4-HYDROXY-3-METHOXYBENZALDEHYDE OXIME

Structure

Physicochemical Descriptors

Cross References