EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	95D580798S
EPA CompTox	DTXSID70143251

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

95D580798S

EPA CompTox

DTXSID70143251


InChI Key	UJIDKYTZIQTXPM-UHFFFAOYSA-N
Smiles	OS(=O)(=O)Oc1ccc(cc1)C(c1ccc(OS(O)(=O)=O)cc1)c1ccccn1
InChI	InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)

InChI Key

UJIDKYTZIQTXPM-UHFFFAOYSA-N

Smiles

OS(=O)(=O)Oc1ccc(cc1)C(c1ccc(OS(O)(=O)=O)cc1)c1ccccn1

InChI

InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)

Property Name	Value
Molecular Formula	C18H15N1O8S2
Molecular Weight	437.02
AlogP	2.63
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	140.09
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C18H15N1O8S2

Molecular Weight

437.02

AlogP

2.63

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

140.09

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	10040-34-3
NORMAN SUSDAT
FDA SRS	95D580798S
PubChem	5243
ChemSpider	5053.0

Resources

Reference

CAS NUMBER

10040-34-3

NORMAN SUSDAT

FDA SRS

95D580798S

PubChem

5243

ChemSpider

5053.0

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

PICOSULFURIC ACID

Structure

Physicochemical Descriptors

Cross References