EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20194495

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20194495


InChI Key	KQQXSLCPNZSEDY-UHFFFAOYSA-N
Smiles	Cc1nc2ccc3cc(cc(O)c3c2n1Nc1ccccc1Cl)S(=O)(=O)O
InChI	InChI=1S/C18H14ClN3O4S/c1-10-20-15-7-6-11-8-12(27(24,25)26)9-16(23)17(11)18(15)22(10)21-14-5-3-2-4-13(14)19/h2-9,21,23H,1H3,(H,24,25,26)

InChI Key

KQQXSLCPNZSEDY-UHFFFAOYSA-N

Smiles

Cc1nc2ccc3cc(cc(O)c3c2n1Nc1ccccc1Cl)S(=O)(=O)O

InChI

InChI=1S/C18H14ClN3O4S/c1-10-20-15-7-6-11-8-12(27(24,25)26)9-16(23)17(11)18(15)22(10)21-14-5-3-2-4-13(14)19/h2-9,21,23H,1H3,(H,24,25,26)

Property Name	Value
Molecular Formula	C18H14Cl1N3O4S1
Molecular Weight	403.04
AlogP	3.98
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	104.45
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C18H14Cl1N3O4S1

Molecular Weight

403.04

AlogP

3.98

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

104.45

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	41680-50-6
NORMAN SUSDAT
PubChem	6451781
ChemSpider	4954234.0

Resources

Reference

CAS NUMBER

41680-50-6

NORMAN SUSDAT

PubChem

6451781

ChemSpider

4954234.0

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-CHLOROANILINO)-9-HYDROXY-2-METHYL-1H-NAPHTH(1,2-D)IMIDAZOLE-7-SULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References