EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NPC5U6JP9A
EPA CompTox	DTXSID70143615

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NPC5U6JP9A

EPA CompTox

DTXSID70143615


InChI Key	OHHIBZKYXJDQEU-UHFFFAOYSA-N
Smiles	Clc1cc(Nc2ccccc2)ccc1
InChI	InChI=1S/C12H10ClN/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H

InChI Key

OHHIBZKYXJDQEU-UHFFFAOYSA-N

Smiles

Clc1cc(Nc2ccccc2)ccc1

InChI

InChI=1S/C12H10ClN/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H

Property Name	Value
Molecular Formula	C12H10Cl1N1
Molecular Weight	203.05
AlogP	4.08
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.03
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H10Cl1N1

Molecular Weight

203.05

AlogP

4.08

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

12.03

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	101-17-7
NORMAN SUSDAT
FDA SRS	NPC5U6JP9A
PubChem	7545
ChemSpider	7264.0

Resources

Reference

CAS NUMBER

101-17-7

NORMAN SUSDAT

FDA SRS

NPC5U6JP9A

PubChem

7545

ChemSpider

7264.0

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, 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

3-CHLORODIPHENYLAMINE

Structure

Physicochemical Descriptors

Cross References