EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HBX1N96U2O
EPA CompTox	DTXSID70190422

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HBX1N96U2O

EPA CompTox

DTXSID70190422


InChI Key	ZDIHEEHLFMMPKM-UHFFFAOYSA-N
Smiles	OS(=O)(=O)c1cccc2c1c(NCCNC(=O)CI)ccc2
InChI	InChI=1S/C14H15IN2O4S/c15-9-13(18)17-8-7-16-11-5-1-3-10-4-2-6-12(14(10)11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)

InChI Key

ZDIHEEHLFMMPKM-UHFFFAOYSA-N

Smiles

OS(=O)(=O)c1cccc2c1c(NCCNC(=O)CI)ccc2

InChI

InChI=1S/C14H15IN2O4S/c15-9-13(18)17-8-7-16-11-5-1-3-10-4-2-6-12(14(10)11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)

Property Name	Value
Molecular Formula	C14H15I1N2O4S1
Molecular Weight	433.98
AlogP	2.89
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	98.99
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H15I1N2O4S1

Molecular Weight

433.98

AlogP

2.89

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

98.99

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	36930-64-0
NORMAN SUSDAT
FDA SRS	HBX1N96U2O
PubChem	93196
ChemSpider	84139.0

Resources

Reference

CAS NUMBER

36930-64-0

NORMAN SUSDAT

FDA SRS

HBX1N96U2O

PubChem

93196

ChemSpider

84139.0

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

1,8-I-AEDANS

Structure

Physicochemical Descriptors

Cross References