EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50239707

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50239707


InChI Key	YOYNLXLKRDWFKJ-UHFFFAOYSA-N
Smiles	Cc1cc(c(cc1N=C=O)N=C=O)S(=O)(=O)Oc1ccccc1
InChI	InChI=1S/C15H10N2O5S/c1-11-7-15(14(17-10-19)8-13(11)16-9-18)23(20,21)22-12-5-3-2-4-6-12/h2-8H,1H3

InChI Key

YOYNLXLKRDWFKJ-UHFFFAOYSA-N

Smiles

Cc1cc(c(cc1N=C=O)N=C=O)S(=O)(=O)Oc1ccccc1

InChI

InChI=1S/C15H10N2O5S/c1-11-7-15(14(17-10-19)8-13(11)16-9-18)23(20,21)22-12-5-3-2-4-6-12/h2-8H,1H3

Property Name	Value
Molecular Formula	C15H10N2O5S1
Molecular Weight	330.03
AlogP	2.7
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	5.0
Polar Surface Area	102.23
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H10N2O5S1

Molecular Weight

330.03

AlogP

2.7

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

5.0

Polar Surface Area

102.23

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	93805-47-1
NORMAN SUSDAT
PubChem	6366245
ChemSpider	4896805.0

Resources

Reference

CAS NUMBER

93805-47-1

NORMAN SUSDAT

PubChem

6366245

ChemSpider

4896805.0

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

PHENYL 2,4-DIISOCYANATO-5-METHYLBENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References