EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NH0HPL3U1T
EPA CompTox	DTXSID3046956

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NH0HPL3U1T

EPA CompTox

DTXSID3046956


InChI Key	PCTRYMLLRKWXGF-UHFFFAOYSA-N
Smiles	CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
InChI	InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19)

InChI Key

PCTRYMLLRKWXGF-UHFFFAOYSA-N

Smiles

CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC

InChI

InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19)

Property Name	Value
Molecular Formula	C16H24N4O2
Molecular Weight	304.19
AlogP	3.15
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	69.04
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H24N4O2

Molecular Weight

304.19

AlogP

3.15

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

69.04

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	41094-88-6
NORMAN SUSDAT
FDA SRS	NH0HPL3U1T
PubChem	5522
ChemSpider	5321.0

Resources

Reference

CAS NUMBER

41094-88-6

NORMAN SUSDAT

FDA SRS

NH0HPL3U1T

PubChem

5522

ChemSpider

5321.0

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

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Structure

Physicochemical Descriptors

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