EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30889365

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30889365


InChI Key	KXDBUXFHLISPRG-UHFFFAOYSA-N
Smiles	O=C(OC)CCC=1C2=NC(=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4C)CC)C(=C3C)CC)C1C
InChI	InChI=1/C36H40N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h15-18H,9-14H2,1-8H3

InChI Key

KXDBUXFHLISPRG-UHFFFAOYSA-N

Smiles

O=C(OC)CCC=1C2=NC(=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4C)CC)C(=C3C)CC)C1C

InChI

InChI=1/C36H40N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h15-18H,9-14H2,1-8H3

Property Name	Value
Molecular Formula	C36H48N4O4
Molecular Weight	592.3
AlogP	7.35
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	8.0
Polar Surface Area	102.04
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C36H48N4O4

Molecular Weight

592.3

AlogP

7.35

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

8.0

Polar Surface Area

102.04

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	1263-63-4
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

1263-63-4

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

DIMETHYL 7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPIONATE

Structure

Physicochemical Descriptors

Cross References