EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4D224KJ2GA
EPA CompTox	DTXSID9072812

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4D224KJ2GA

EPA CompTox

DTXSID9072812


InChI Key	GZMUIZGBSSTJPC-UHFFFAOYSA-N
Smiles	CC1=NN(C(=O)C1)c1ccc2cc(O)cc(c2c1)S(=O)(=O)O
InChI	InChI=1S/C14H12N2O5S/c1-8-4-14(18)16(15-8)10-3-2-9-5-11(17)7-13(12(9)6-10)22(19,20)21/h2-3,5-7,17H,4H2,1H3,(H,19,20,21)

InChI Key

GZMUIZGBSSTJPC-UHFFFAOYSA-N

Smiles

CC1=NN(C(=O)C1)c1ccc2cc(O)cc(c2c1)S(=O)(=O)O

InChI

InChI=1S/C14H12N2O5S/c1-8-4-14(18)16(15-8)10-3-2-9-5-11(17)7-13(12(9)6-10)22(19,20)21/h2-3,5-7,17H,4H2,1H3,(H,19,20,21)

Property Name	Value
Molecular Formula	C14H12N2O5S1
Molecular Weight	320.05
AlogP	1.9
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	107.27
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H12N2O5S1

Molecular Weight

320.05

AlogP

1.9

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

107.27

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	75476-93-6
NORMAN SUSDAT
FDA SRS	4D224KJ2GA
PubChem	173416
ChemSpider	151388.0

Resources

Reference

CAS NUMBER

75476-93-6

NORMAN SUSDAT

FDA SRS

4D224KJ2GA

PubChem

173416

ChemSpider

151388.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-NAPHTHALENESULFONIC ACID, 7-(4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL)-3-HYDROXY-

Structure

Physicochemical Descriptors

Cross References