EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	ZIZJPRKHEXCVLL-UHFFFAOYSA-N
Smiles	O=C=NCCCCCCN1C(=O)N(C1=O)CCCCCCN=C=O
InChI	InChI=1/C16H24N4O4/c21-13-17-9-5-1-3-7-11-19-15(23)20(16(19)24)12-8-4-2-6-10-18-14-22/h1-12H2

InChI Key

ZIZJPRKHEXCVLL-UHFFFAOYSA-N

Smiles

O=C=NCCCCCCN1C(=O)N(C1=O)CCCCCCN=C=O

InChI

InChI=1/C16H24N4O4/c21-13-17-9-5-1-3-7-11-19-15(23)20(16(19)24)12-8-4-2-6-10-18-14-22/h1-12H2

Property Name	Value
Molecular Formula	C16H24N4O4
Molecular Weight	336.18
AlogP	2.64
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	14.0
Polar Surface Area	99.48
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H24N4O4

Molecular Weight

336.18

AlogP

2.64

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

14.0

Polar Surface Area

99.48

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	23501-81-7
NORMAN SUSDAT
PubChem	90132

Resources

Reference

CAS NUMBER

23501-81-7

NORMAN SUSDAT

PubChem

90132

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...

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Last update: Monday, 3 November 2025

2,4-DIOXO-1,3-DIAZETIDINE-1,3-BIS(HEXAMETHYLENE) DIISOCYANATE

Structure

Physicochemical Descriptors

Cross References