EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	140T9JTG43
EPA CompTox	DTXSID1022710

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

140T9JTG43

EPA CompTox

DTXSID1022710


InChI Key	VYWQZAARVNRSTR-UHFFFAOYSA-N
Smiles	CCCCN(CCCC)CCNc1nc(no1)-c1ccccc1
InChI	InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)

InChI Key

VYWQZAARVNRSTR-UHFFFAOYSA-N

Smiles

CCCCN(CCCC)CCNc1nc(no1)-c1ccccc1

InChI

InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)

Property Name	Value
Molecular Formula	C18H28N4O1
Molecular Weight	316.23
AlogP	3.47
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	57.42
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H28N4O1

Molecular Weight

316.23

AlogP

3.47

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

57.42

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	22131-35-7
NORMAN SUSDAT
FDA SRS	140T9JTG43
PubChem	30949
ChemSpider	28712.0

Resources

Reference

CAS NUMBER

22131-35-7

NORMAN SUSDAT

FDA SRS

140T9JTG43

PubChem

30949

ChemSpider

28712.0

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

BUTALAMINE

Structure

Physicochemical Descriptors

Cross References