EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4F05V145YR
EPA CompTox	DTXSID5048269

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4F05V145YR

EPA CompTox

DTXSID5048269


InChI Key	YMOXVLQZFAUUKI-UHFFFAOYNA-N
Smiles	CCCC(=O)Nc1c(I)c(CC(CC)C(=O)O)c(I)cc1I
InChI	InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t8-/m1/s1

InChI Key

YMOXVLQZFAUUKI-UHFFFAOYNA-N

Smiles

CCCC(=O)Nc1c(I)c(CC(CC)C(=O)O)c(I)cc1I

InChI

InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t8-/m1/s1

Property Name	Value
Molecular Formula	C15H18I3N1O3
Molecular Weight	640.84
AlogP	5.54
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	69.89
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H18I3N1O3

Molecular Weight

640.84

AlogP

5.54

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

69.89

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	27293-82-9
NORMAN SUSDAT
FDA SRS	4F05V145YR
ChemSpider	5409.0

Resources

Reference

CAS NUMBER

27293-82-9

NORMAN SUSDAT

FDA SRS

4F05V145YR

ChemSpider

5409.0

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

TYROPANIC ACID

Structure

Physicochemical Descriptors

Cross References