EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	TLW21058F5
EPA CompTox	DTXSID5023900

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

TLW21058F5

EPA CompTox

DTXSID5023900


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


InChI Key	RIOXQFHNBCKOKP-UHFFFAOYSA-N
Smiles	CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC
InChI	InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)

InChI Key

RIOXQFHNBCKOKP-UHFFFAOYSA-N

Smiles

CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC

InChI

InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)

Property Name	Value
Molecular Formula	C14H18N4O3
Molecular Weight	290.14
AlogP	2.79
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	92.23
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H18N4O3

Molecular Weight

290.14

AlogP

2.79

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

92.23

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	17804-35-2
NORMAN SUSDAT
FDA SRS	TLW21058F5
PubChem	28780
ChemSpider	26771.0

Resources

Reference

CAS NUMBER

17804-35-2

NORMAN SUSDAT

FDA SRS

TLW21058F5

PubChem

28780

ChemSpider

26771.0


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).

BENOMYL

Structure

Physicochemical Descriptors

Cross References