EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40241455

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40241455


InChI Key	AZOTVGZNUKURSS-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)C(=O)CC(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O
InChI	InChI=1S/C33H44N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30(37)34-27-18-16-24(17-19-27)29(36)23-31(38)35-28-21-25(32(39)40)20-26(22-28)33(41)42/h16-22H,2-15,23H2,1H3,(H,34,37)(H,35,38)(H,39,40)(H,41,42)

InChI Key

AZOTVGZNUKURSS-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)C(=O)CC(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O

InChI

InChI=1S/C33H44N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30(37)34-27-18-16-24(17-19-27)29(36)23-31(38)35-28-21-25(32(39)40)20-26(22-28)33(41)42/h16-22H,2-15,23H2,1H3,(H,34,37)(H,35,38)(H,39,40)(H,41,42)

Property Name	Value
Molecular Formula	C33H44N2O7
Molecular Weight	580.31
AlogP	8.36
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	21.0
Polar Surface Area	153.36
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C33H44N2O7

Molecular Weight

580.31

AlogP

8.36

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

21.0

Polar Surface Area

153.36

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	94386-43-3
NORMAN SUSDAT
PubChem	216430
ChemSpider	187591.0

Resources

Reference

CAS NUMBER

94386-43-3

NORMAN SUSDAT

PubChem

216430

ChemSpider

187591.0

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

5-((1,3-DIOXO-3-(4-((1-OXOHEXADECYL)AMINO)PHENYL)PROPYL)AMINO)ISOPHTHALIC ACID

Structure

Physicochemical Descriptors

Cross References