EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	993ANP6B3R
EPA CompTox	DTXSID7041623

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

993ANP6B3R

EPA CompTox

DTXSID7041623


InChI Key	LJOZMWRYMKECFF-UHFFFAOYSA-N
Smiles	Ic1ccccc1C(=O)Nc1ccccc1
InChI	InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)

InChI Key

LJOZMWRYMKECFF-UHFFFAOYSA-N

Smiles

Ic1ccccc1C(=O)Nc1ccccc1

InChI

InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)

Property Name	Value
Molecular Formula	C13H10I1N1O1
Molecular Weight	322.98
AlogP	3.93
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.59
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H10I1N1O1

Molecular Weight

322.98

AlogP

3.93

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.59

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	15310-01-7
NORMAN SUSDAT
FDA SRS	993ANP6B3R
PubChem	27195
ChemSpider	25310.0

Resources

Reference

CAS NUMBER

15310-01-7

NORMAN SUSDAT

FDA SRS

993ANP6B3R

PubChem

27195

ChemSpider

25310.0

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

BENODANIL

Structure

Physicochemical Descriptors

Cross References