EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	82PB24K6TZ
EPA CompTox	DTXSID7023148

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

82PB24K6TZ

EPA CompTox

DTXSID7023148


InChI Key	SMQYOVYWPWASGU-UHFFFAOYSA-N
Smiles	CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(O)=O)c(I)c(C(=O)NC)c2I)c(I)c(C(O)=O)c1I
InChI	InChI=1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)

InChI Key

SMQYOVYWPWASGU-UHFFFAOYSA-N

Smiles

CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(O)=O)c(I)c(C(=O)NC)c2I)c(I)c(C(O)=O)c1I

InChI

InChI=1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)

Property Name	Value
Molecular Formula	C24H20I6N4O8
Molecular Weight	1253.55
AlogP	8.02
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	11.0
Polar Surface Area	204.96
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C24H20I6N4O8

Molecular Weight

1253.55

AlogP

8.02

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

11.0

Polar Surface Area

204.96

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	10397-75-8
NORMAN SUSDAT
FDA SRS	82PB24K6TZ
PubChem	25229
ChemSpider	23564.0

Resources

Reference

CAS NUMBER

10397-75-8

NORMAN SUSDAT

FDA SRS

82PB24K6TZ

PubChem

25229

ChemSpider

23564.0

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

IOCARMIC ACID

Structure

Physicochemical Descriptors

Cross References