EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID50467068

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID50467068


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


InChI Key	ZJZKLBXEGZKOBW-UHFFFAOYSA-N
Smiles	CCCCc1c(C(=O)c2ccc(O)cc2)c2ccc(cc2o1)[N+](=O)[O-]
InChI	InChI=1S/C19H17NO5/c1-2-3-4-16-18(19(22)12-5-8-14(21)9-6-12)15-10-7-13(20(23)24)11-17(15)25-16/h5-11,21H,2-4H2,1H3

InChI Key

ZJZKLBXEGZKOBW-UHFFFAOYSA-N

Smiles

CCCCc1c(C(=O)c2ccc(O)cc2)c2ccc(cc2o1)[N+](=O)[O-]

InChI

InChI=1S/C19H17NO5/c1-2-3-4-16-18(19(22)12-5-8-14(21)9-6-12)15-10-7-13(20(23)24)11-17(15)25-16/h5-11,21H,2-4H2,1H3

Property Name	Value
Molecular Formula	C19H17N1O5
Molecular Weight	339.11
AlogP	4.62
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	93.58
Molecular species	None
Aromatic Rings	3.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H17N1O5

Molecular Weight

339.11

AlogP

4.62

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

93.58

Molecular species

None

Aromatic Rings

3.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	141645-16-1
NORMAN SUSDAT
PubChem	11473234
ChemSpider	9648064.0

Resources

Reference

CAS NUMBER

141645-16-1

NORMAN SUSDAT

PubChem

11473234

ChemSpider

9648064.0


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-BUTYL-5-NITRO-1-BENZOFURAN-3-YL)(4-HYDROXYPHENYL)METHANONE

Structure

Physicochemical Descriptors

Cross References