EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	0RPE15QPL0
EPA CompTox	DTXSID9048647

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

0RPE15QPL0

EPA CompTox

DTXSID9048647


InChI Key	XPCLDSMKWNNKOM-UHFFFAOYSA-K
Smiles	O.[Gd+3].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=O
InChI	InChI=1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3

InChI Key

XPCLDSMKWNNKOM-UHFFFAOYSA-K

Smiles

O.[Gd+3].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=O

InChI

InChI=1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3

Property Name	Value
Molecular Formula	C16H28GdN5O9
Molecular Weight	592.11
AlogP	-6.24
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	226.79
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C16H28GdN5O9

Molecular Weight

592.11

AlogP

-6.24

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

226.79

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	122795-43-1
NORMAN SUSDAT
FDA SRS	0RPE15QPL0

Resources

Reference

CAS NUMBER

122795-43-1

NORMAN SUSDAT

FDA SRS

0RPE15QPL0

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

GADODIAMIDE HYDRATE

Structure

Physicochemical Descriptors

Cross References