EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y952A6Q3L8
EPA CompTox	DTXSID6074542

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y952A6Q3L8

EPA CompTox

DTXSID6074542


InChI Key	WZHXVERXLFPQCU-UHFFFAOYSA-N
Smiles	CC(=O)Oc1c(cc(I)cc1)C(=O)O
InChI	InChI=1S/C9H7IO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)

InChI Key

WZHXVERXLFPQCU-UHFFFAOYSA-N

Smiles

CC(=O)Oc1c(cc(I)cc1)C(=O)O

InChI

InChI=1S/C9H7IO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)

Property Name	Value
Molecular Formula	C9H7I1O4
Molecular Weight	305.94
AlogP	1.91
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.6
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H7I1O4

Molecular Weight

305.94

AlogP

1.91

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.6

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1503-54-4
NORMAN SUSDAT
FDA SRS	Y952A6Q3L8
PubChem	73923
ChemSpider	66555.0

Resources

Reference

CAS NUMBER

1503-54-4

NORMAN SUSDAT

FDA SRS

Y952A6Q3L8

PubChem

73923

ChemSpider

66555.0

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

2-(ACETYLOXY)-5-IODOBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References