EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZPY8VRF0GB
EPA CompTox	DTXSID2045652

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZPY8VRF0GB

EPA CompTox

DTXSID2045652


InChI Key	BUXRLJCGHZZYNE-UHFFFAOYSA-N
Smiles	CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O
InChI	InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3

InChI Key

BUXRLJCGHZZYNE-UHFFFAOYSA-N

Smiles

CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O

InChI

InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3

Property Name	Value
Molecular Formula	C12H17N3O1
Molecular Weight	219.14
AlogP	1.17
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	82.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H17N3O1

Molecular Weight

219.14

AlogP

1.17

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

82.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	54239-37-1
NORMAN SUSDAT
FDA SRS	ZPY8VRF0GB
PubChem	2755
ChemSpider	2653.0

Resources

Reference

CAS NUMBER

54239-37-1

NORMAN SUSDAT

FDA SRS

ZPY8VRF0GB

PubChem

2755

ChemSpider

2653.0

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, 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

CIMATEROL

Structure

Physicochemical Descriptors

Cross References