EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90883425

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90883425


InChI Key	NQBIKNWQKZFJFX-UHFFFAOYSA-N
Smiles	O=C(O)CCC=1C=2N=C(C=C3N=C(C=C4N=C(C=C5N=C(C2)C(=C5CCC(=O)O)C)C(=C4CCC(=O)O)C)C(=C3CCC(=O)O)C)C1C
InChI	InChI=1/C36H36N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)

InChI Key

NQBIKNWQKZFJFX-UHFFFAOYSA-N

Smiles

O=C(O)CCC=1C=2N=C(C=C3N=C(C=C4N=C(C=C5N=C(C2)C(=C5CCC(=O)O)C)C(=C4CCC(=O)O)C)C(=C3CCC(=O)O)C)C1C

InChI

InChI=1/C36H36N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)

Property Name	Value
Molecular Formula	C36H44N4O8
Molecular Weight	652.25
AlogP	6.08
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	198.64
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C36H44N4O8

Molecular Weight

652.25

AlogP

6.08

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

198.64

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	531-14-6
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

531-14-6

NORMAN SUSDAT

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

3,8,13,18-TETRAMETHYL-21H,23H-PORPHINE-2,7,12,17-TETRAPROPIONIC ACID

Structure

Physicochemical Descriptors

Cross References