EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V8D29I1K71
EPA CompTox	DTXSID4042256

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V8D29I1K71

EPA CompTox

DTXSID4042256


InChI Key	NBNTWDUNCHRWMT-UHFFFAOYSA-N
Smiles	OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cnccc1
InChI	InChI=1S/C18H13Cl2NO/c19-16-7-3-13(4-8-16)18(22,15-2-1-11-21-12-15)14-5-9-17(20)10-6-14/h1-12,22H

InChI Key

NBNTWDUNCHRWMT-UHFFFAOYSA-N

Smiles

OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cnccc1

InChI

InChI=1S/C18H13Cl2NO/c19-16-7-3-13(4-8-16)18(22,15-2-1-11-21-12-15)14-5-9-17(20)10-6-14/h1-12,22H

Property Name	Value
Molecular Formula	C18H13Cl2N1O1
Molecular Weight	329.04
AlogP	4.67
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	33.12
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H13Cl2N1O1

Molecular Weight

329.04

AlogP

4.67

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

33.12

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	17781-31-6
NORMAN SUSDAT
FDA SRS	V8D29I1K71
PubChem	28768
ChemSpider	26760.0

Resources

Reference

CAS NUMBER

17781-31-6

NORMAN SUSDAT

FDA SRS

V8D29I1K71

PubChem

28768

ChemSpider

26760.0

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

PARINOL

Structure

Physicochemical Descriptors

Cross References