EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PNT6041ST1
EPA CompTox	DTXSID60215153

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PNT6041ST1

EPA CompTox

DTXSID60215153


InChI Key	FFGSXKJJVBXWCY-UHFFFAOYSA-N
Smiles	CC([O-])=O.CC([O-])=O.OCC[NH2+]CCNc1ccc(NCC[NH2+]CCO)c2C(=O)c3ccccc3C(=O)c12
InChI	InChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2

InChI Key

FFGSXKJJVBXWCY-UHFFFAOYSA-N

Smiles

CC([O-])=O.CC([O-])=O.OCC[NH2+]CCNc1ccc(NCC[NH2+]CCO)c2C(=O)c3ccccc3C(=O)c12

InChI

InChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2

Property Name	Value
Molecular Formula	C22H28N4O4
Molecular Weight	412.21
AlogP	0.45
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	122.72
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H28N4O4

Molecular Weight

412.21

AlogP

0.45

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

12.0

Polar Surface Area

122.72

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	64862-96-0
NORMAN SUSDAT
FDA SRS	PNT6041ST1

Resources

Reference

CAS NUMBER

64862-96-0

NORMAN SUSDAT

FDA SRS

PNT6041ST1

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

AMETANTRONE

Structure

Physicochemical Descriptors

Cross References