EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	68EP8R4PMV
EPA CompTox	DTXSID40869678

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

68EP8R4PMV

EPA CompTox

DTXSID40869678


InChI Key	BADQRNHAZHSOKC-UHFFFAOYSA-N
Smiles	CCCC1(Cc2cccc3CCN1c23)C4=NCCN4
InChI	InChI=1S/C16H21N3/c1-2-7-16(15-17-8-9-18-15)11-13-5-3-4-12-6-10-19(16)14(12)13/h3-5H,2,6-11H2,1H3,(H,17,18)

InChI Key

BADQRNHAZHSOKC-UHFFFAOYSA-N

Smiles

CCCC1(Cc2cccc3CCN1c23)C4=NCCN4

InChI

InChI=1S/C16H21N3/c1-2-7-16(15-17-8-9-18-15)11-13-5-3-4-12-6-10-19(16)14(12)13/h3-5H,2,6-11H2,1H3,(H,17,18)

Property Name	Value
Molecular Formula	C16H21N3
Molecular Weight	255.17
AlogP	2.15
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	27.63
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H21N3

Molecular Weight

255.17

AlogP

2.15

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

27.63

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	122830-14-2
NORMAN SUSDAT
FDA SRS	68EP8R4PMV

Resources

Reference

CAS NUMBER

122830-14-2

NORMAN SUSDAT

FDA SRS

68EP8R4PMV

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

DERIGLIDOLE

Structure

Physicochemical Descriptors

Cross References