EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CN9N9AYV4B
EPA CompTox	DTXSID10861684

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CN9N9AYV4B

EPA CompTox

DTXSID10861684


InChI Key	ZDVDCDLBOLSVGM-UHFFFAOYSA-N
Smiles	ClC(C=1C=CC=CC1)C=2C=CC=CC2
InChI	InChI=1/C13H11Cl/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H

InChI Key

ZDVDCDLBOLSVGM-UHFFFAOYSA-N

Smiles

ClC(C=1C=CC=CC1)C=2C=CC=CC2

InChI

InChI=1/C13H11Cl/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H

Property Name	Value
Molecular Formula	C13H11Cl
Molecular Weight	202.05
AlogP	4.01
Number of Rotational Bond	2.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H11Cl

Molecular Weight

202.05

AlogP

4.01

Number of Rotational Bond

2.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	90-99-3
NORMAN SUSDAT
FDA SRS	CN9N9AYV4B
PubChem	7035

Resources

Reference

CAS NUMBER

90-99-3

NORMAN SUSDAT

FDA SRS

CN9N9AYV4B

PubChem

7035

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

CHLORO(DIPHENYL)METHANE

Structure

Physicochemical Descriptors

Cross References