EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID3071515

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID3071515


InChI Key	PCFGYUGKFQKSFT-UHFFFAOYSA-M
Smiles	[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC=2N=C(Cl)N=C(N2)OC(C)C
InChI	InChI=1/C12H13ClN4O4S.Na/c1-7(2)21-12-16-10(13)15-11(17-12)14-8-3-5-9(6-4-8)22(18,19)20;/h3-7H,1-2H3,(H,18,19,20)(H,14,15,16,17);/q;+1/p-1

InChI Key

PCFGYUGKFQKSFT-UHFFFAOYSA-M

Smiles

[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC=2N=C(Cl)N=C(N2)OC(C)C

InChI

InChI=1/C12H13ClN4O4S.Na/c1-7(2)21-12-16-10(13)15-11(17-12)14-8-3-5-9(6-4-8)22(18,19)20;/h3-7H,1-2H3,(H,18,19,20)(H,14,15,16,17);/q;+1/p-1

Property Name	Value
Molecular Formula	C12H13ClN4O4S
Molecular Weight	366.02
AlogP	-1.04
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	117.13
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C12H13ClN4O4S

Molecular Weight

366.02

AlogP

-1.04

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

117.13

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	68413-55-8
NORMAN SUSDAT
PubChem	110212

Resources

Reference

CAS NUMBER

68413-55-8

NORMAN SUSDAT

PubChem

110212

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-CHLORO-6-ISOPROPOXY-1,3,5-TRIAZIN-2-YL]AMINO]BENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References