EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C7HT2IO79H
EPA CompTox	DTXSID80912197

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C7HT2IO79H

EPA CompTox

DTXSID80912197


InChI Key	HFAYPKGISTWLIZ-UHFFFAOYSA-N
Smiles	[Pt++].NCC1(CN)CCOCC1.[O-]C(=O)C2(CCC2)C([O-])=O
InChI	InChI=1S/C7H16N2O/c8-5-7(6-9)1-3-10-4-2-7/h1-6,8-9H2

InChI Key

HFAYPKGISTWLIZ-UHFFFAOYSA-N

Smiles

[Pt++].NCC1(CN)CCOCC1.[O-]C(=O)C2(CCC2)C([O-])=O

InChI

InChI=1S/C7H16N2O/c8-5-7(6-9)1-3-10-4-2-7/h1-6,8-9H2

Property Name	Value
Molecular Formula	C7H16N2O1
Molecular Weight	144.13
AlogP	-0.3
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	61.27
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H16N2O1

Molecular Weight

144.13

AlogP

-0.3

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

61.27

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	111523-41-2
NORMAN SUSDAT
FDA SRS	C7HT2IO79H

Resources

Reference

CAS NUMBER

111523-41-2

NORMAN SUSDAT

FDA SRS

C7HT2IO79H

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

ENLOPLATIN

Structure

Physicochemical Descriptors

Cross References