EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80240629

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80240629


InChI Key	OFVQFDHHQIACDB-UHFFFAOYSA-N
Smiles	NC1=NC(=O)CN1CCCCCCCCCCCCN1CC(=O)N=C1N
InChI	InChI=1S/C18H32N6O2/c19-17-21-15(25)13-23(17)11-9-7-5-3-1-2-4-6-8-10-12-24-14-16(26)22-18(24)20/h1-14H2,(H2,19,21,25)(H2,20,22,26)

InChI Key

OFVQFDHHQIACDB-UHFFFAOYSA-N

Smiles

NC1=NC(=O)CN1CCCCCCCCCCCCN1CC(=O)N=C1N

InChI

InChI=1S/C18H32N6O2/c19-17-21-15(25)13-23(17)11-9-7-5-3-1-2-4-6-8-10-12-24-14-16(26)22-18(24)20/h1-14H2,(H2,19,21,25)(H2,20,22,26)

Property Name	Value
Molecular Formula	C18H32N6O2
Molecular Weight	364.26
AlogP	3.3
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	119.36
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H32N6O2

Molecular Weight

364.26

AlogP

3.3

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

13.0

Polar Surface Area

119.36

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	94109-90-7
NORMAN SUSDAT
PubChem	44145564
ChemSpider	21166795.0

Resources

Reference

CAS NUMBER

94109-90-7

NORMAN SUSDAT

PubChem

44145564

ChemSpider

21166795.0

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

1,1'-(DODECANE-1,12-DIYL)BIS(2-AMINO-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE)

Structure

Physicochemical Descriptors

Cross References