EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I223NX31W9
EPA CompTox	DTXSID80892440

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I223NX31W9

EPA CompTox

DTXSID80892440


InChI Key	MHMNJMPURVTYEJ-UHFFFAOYSA-N
Smiles	Oc1cc2c(cc1)C1(OC(=O)c3c1ccc(c3)N=C=S)c1c(O2)cc(O)cc1
InChI	InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H

InChI Key

MHMNJMPURVTYEJ-UHFFFAOYSA-N

Smiles

Oc1cc2c(cc1)C1(OC(=O)c3c1ccc(c3)N=C=S)c1c(O2)cc(O)cc1

InChI

InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H

Property Name	Value
Molecular Formula	C21H11N1O5S1
Molecular Weight	389.04
AlogP	4.4
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	88.35
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H11N1O5S1

Molecular Weight

389.04

AlogP

4.4

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

88.35

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	3326-32-7
NORMAN SUSDAT
FDA SRS	I223NX31W9
PubChem	18730
ChemSpider	17686.0

Resources

Reference

CAS NUMBER

3326-32-7

NORMAN SUSDAT

FDA SRS

I223NX31W9

PubChem

18730

ChemSpider

17686.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

FLUORESCEIN-5-ISOTHIOCYANATE

Structure

Physicochemical Descriptors

Cross References