EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID6065000

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID6065000


InChI Key	QVSLNIURVCPVKS-UHFFFAOYSA-M
Smiles	[Na+].O=S(=O)([O-])C=1C=C(Cl)C(N=NC2=CC=C(C=C2)N(CC=3C=CC=CC3)CC)=CC1Cl
InChI	InChI=1/C21H19Cl2N3O3S.Na/c1-2-26(14-15-6-4-3-5-7-15)17-10-8-16(9-11-17)24-25-20-12-19(23)21(13-18(20)22)30(27,28)29;/h3-13H,2,14H2,1H3,(H,27,28,29);/q;+1/p-1

InChI Key

QVSLNIURVCPVKS-UHFFFAOYSA-M

Smiles

[Na+].O=S(=O)([O-])C=1C=C(Cl)C(N=NC2=CC=C(C=C2)N(CC=3C=CC=CC3)CC)=CC1Cl

InChI

InChI=1/C21H19Cl2N3O3S.Na/c1-2-26(14-15-6-4-3-5-7-15)17-10-8-16(9-11-17)24-25-20-12-19(23)21(13-18(20)22)30(27,28)29;/h3-13H,2,14H2,1H3,(H,27,28,29);/q;+1/p-1

Property Name	Value
Molecular Formula	C21H19Cl2N3O3S
Molecular Weight	485.03
AlogP	3.34
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	85.16
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H19Cl2N3O3S

Molecular Weight

485.03

AlogP

3.34

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

85.16

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	10214-07-0
NORMAN SUSDAT
PubChem	82454

Resources

Reference

CAS NUMBER

10214-07-0

NORMAN SUSDAT

PubChem

82454

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

SODIUM 4-[[4-[BENZYL(ETHYL)AMINO]PHENYL]AZO]-2,5-DICHLOROBENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References