EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F33159G4WG
EPA CompTox	DTXSID8058085

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F33159G4WG

EPA CompTox

DTXSID8058085


InChI Key	DVOODWOZJVJKQR-UHFFFAOYSA-N
Smiles	CC(C)(C)c1nn(-c2cc(OCC#C)c(Cl)cc2Cl)c(=O)o1
InChI	InChI=1S/C15H14Cl2N2O3/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3

InChI Key

DVOODWOZJVJKQR-UHFFFAOYSA-N

Smiles

CC(C)(C)c1nn(-c2cc(OCC#C)c(Cl)cc2Cl)c(=O)o1

InChI

InChI=1S/C15H14Cl2N2O3/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3

Property Name	Value
Molecular Formula	C15H14Cl2N2O3
Molecular Weight	340.04
AlogP	3.44
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	57.26
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H14Cl2N2O3

Molecular Weight

340.04

AlogP

3.44

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

57.26

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	39807-15-3
NORMAN SUSDAT
FDA SRS	F33159G4WG
PubChem	94498
ChemSpider	85276.0

Resources

Reference

CAS NUMBER

39807-15-3

NORMAN SUSDAT

FDA SRS

F33159G4WG

PubChem

94498

ChemSpider

85276.0

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

OXADIARGYL

Structure

Physicochemical Descriptors

Cross References