EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TVF3JC8LXR
EPA CompTox	DTXSID8069569

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TVF3JC8LXR

EPA CompTox

DTXSID8069569


InChI Key	BYXHQRLOVDLFCT-UHFFFAOYSA-N
Smiles	CCNc1ccc(Cl)cc1N
InChI	InChI=1S/C8H11ClN2/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5,11H,2,10H2,1H3

InChI Key

BYXHQRLOVDLFCT-UHFFFAOYSA-N

Smiles

CCNc1ccc(Cl)cc1N

InChI

InChI=1S/C8H11ClN2/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5,11H,2,10H2,1H3

Property Name	Value
Molecular Formula	C8H11Cl1N2
Molecular Weight	170.06
AlogP	2.35
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	38.05
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H11Cl1N2

Molecular Weight

170.06

AlogP

2.35

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

38.05

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	62476-15-7
NORMAN SUSDAT
FDA SRS	TVF3JC8LXR
PubChem	112845
ChemSpider	101139.0

Resources

Reference

CAS NUMBER

62476-15-7

NORMAN SUSDAT

FDA SRS

TVF3JC8LXR

PubChem

112845

ChemSpider

101139.0

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...

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Last update: Monday, 3 November 2025

1,2-BENZENEDIAMINE, 4-CHLORO-N1-ETHYL-

Structure

Physicochemical Descriptors

Cross References