EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3070967

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3070967


InChI Key	JJOWOYSYGITZPN-UHFFFAOYSA-N
Smiles	Oc1cccc2c(ccc(Nc3ccccc3)c12)S(=O)(=O)O
InChI	InChI=1S/C16H13NO4S/c18-14-8-4-7-12-15(22(19,20)21)10-9-13(16(12)14)17-11-5-2-1-3-6-11/h1-10,17-18H,(H,19,20,21)

InChI Key

JJOWOYSYGITZPN-UHFFFAOYSA-N

Smiles

Oc1cccc2c(ccc(Nc3ccccc3)c12)S(=O)(=O)O

InChI

InChI=1S/C16H13NO4S/c18-14-8-4-7-12-15(22(19,20)21)10-9-13(16(12)14)17-11-5-2-1-3-6-11/h1-10,17-18H,(H,19,20,21)

Property Name	Value
Molecular Formula	C16H13N1O4S1
Molecular Weight	315.06
AlogP	3.54
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	86.63
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H13N1O4S1

Molecular Weight

315.06

AlogP

3.54

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

86.63

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	68003-37-2
NORMAN SUSDAT
PubChem	106349
ChemSpider	82795.0

Resources

Reference

CAS NUMBER

68003-37-2

NORMAN SUSDAT

PubChem

106349

ChemSpider

82795.0

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-NAPHTHALENESULFONIC ACID, 5-HYDROXY-4-(PHENYLAMINO)-

Structure

Physicochemical Descriptors

Cross References