EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	94C398LNGX
EPA CompTox	DTXSID50953557

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

94C398LNGX

EPA CompTox

DTXSID50953557


InChI Key	PTZLONROPJVDRQ-UHFFFAOYSA-N
Smiles	CN(C(C)=O)c1c(I)c(N(CC(O)COCCCCOCC(O)CN(C(C)=O)c2c(I)c(N(C)C(C)=O)c(I)c(C(O)=O)c2I)C(C)=O)c(I)c(C(O)=O)c1I
InChI	InChI=1S/C34H40I6N4O12/c1-15(45)41(5)29-23(35)21(33(51)52)25(37)31(27(29)39)43(17(3)47)11-19(49)13-55-9-7-8-10-56-14-20(50)12-44(18(4)48)32-26(38)22(34(53)54)24(36)30(28(32)40)42(6)16(2)46/h19-20,49-50H,7-14H2,1-6H3,(H,51,52)(H,53,54)

InChI Key

PTZLONROPJVDRQ-UHFFFAOYSA-N

Smiles

CN(C(C)=O)c1c(I)c(N(CC(O)COCCCCOCC(O)CN(C(C)=O)c2c(I)c(N(C)C(C)=O)c(I)c(C(O)=O)c2I)C(C)=O)c(I)c(C(O)=O)c1I

InChI

InChI=1S/C34H40I6N4O12/c1-15(45)41(5)29-23(35)21(33(51)52)25(37)31(27(29)39)43(17(3)47)11-19(49)13-55-9-7-8-10-56-14-20(50)12-44(18(4)48)32-26(38)22(34(53)54)24(36)30(28(32)40)42(6)16(2)46/h19-20,49-50H,7-14H2,1-6H3,(H,51,52)(H,53,54)

Property Name	Value
Molecular Formula	C34H40I6N4O12
Molecular Weight	1457.69
AlogP	5.62
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	19.0
Polar Surface Area	214.76
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C34H40I6N4O12

Molecular Weight

1457.69

AlogP

5.62

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

19.0

Polar Surface Area

214.76

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	31598-07-9
NORMAN SUSDAT
FDA SRS	94C398LNGX

Resources

Reference

CAS NUMBER

31598-07-9

NORMAN SUSDAT

FDA SRS

94C398LNGX

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

IOZOMIC ACID

Structure

Physicochemical Descriptors

Cross References