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


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
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

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

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENOMYL

Structure

Physicochemical Descriptors

Cross References