EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	274NV2A34E
EPA CompTox	DTXSID2042270

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

274NV2A34E

EPA CompTox

DTXSID2042270


InChI Key	QQXXYTVEGCOZRF-UHFFFAOYSA-N
Smiles	O=C(C=1C=CC=CC1)N(C2=CC=C(Cl)C(Cl)=C2)C(=O)N(C)C
InChI	InChI=1/C16H14Cl2N2O2/c1-19(2)16(22)20(12-8-9-13(17)14(18)10-12)15(21)11-6-4-3-5-7-11/h3-10H,1-2H3

InChI Key

QQXXYTVEGCOZRF-UHFFFAOYSA-N

Smiles

O=C(C=1C=CC=CC1)N(C2=CC=C(Cl)C(Cl)=C2)C(=O)N(C)C

InChI

InChI=1/C16H14Cl2N2O2/c1-19(2)16(22)20(12-8-9-13(17)14(18)10-12)15(21)11-6-4-3-5-7-11/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C16H14Cl2N2O2
Molecular Weight	336.04
AlogP	4.32
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.62
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H14Cl2N2O2

Molecular Weight

336.04

AlogP

4.32

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.62

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	3134-12-1
NORMAN SUSDAT
FDA SRS	274NV2A34E
PubChem	18432

Resources

Reference

CAS NUMBER

3134-12-1

NORMAN SUSDAT

FDA SRS

274NV2A34E

PubChem

18432

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

PHENOBENZURON

Structure

Physicochemical Descriptors

Cross References