EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W949BCC82R
EPA CompTox	DTXSID3043944

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W949BCC82R

EPA CompTox

DTXSID3043944


InChI Key	MGLZGLAFFOMWPB-UHFFFAOYSA-N
Smiles	Nc1ccc(N)c(Cl)c1.O[S](O)(=O)=O
InChI	InChI=1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)

InChI Key

MGLZGLAFFOMWPB-UHFFFAOYSA-N

Smiles

Nc1ccc(N)c(Cl)c1.O[S](O)(=O)=O

InChI

InChI=1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)

Property Name	Value
Molecular Formula	C6H7Cl1N2
Molecular Weight	240.0
AlogP	0.85
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Polar Surface Area	126.64
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C6H7Cl1N2

Molecular Weight

240.0

AlogP

0.85

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Polar Surface Area

126.64

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	615-66-7
NORMAN SUSDAT
FDA SRS	W949BCC82R
PubChem	11998
ChemSpider	11503.0

Resources

Reference

CAS NUMBER

615-66-7

NORMAN SUSDAT

FDA SRS

W949BCC82R

PubChem

11998

ChemSpider

11503.0

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

2-CHLORO-1,4-DIAMINOBENZENE

Structure

Physicochemical Descriptors

Cross References