EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	035WC6W66U
EPA CompTox	DTXSID601016585

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

035WC6W66U

EPA CompTox

DTXSID601016585


InChI Key	CNFMJLVJDNGPHR-UKTHLTGXSA-N
Smiles	CC(C)(C)C(/C(=CC1CCCCC1)/n2cncn2)O
InChI	InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+

InChI Key

CNFMJLVJDNGPHR-UKTHLTGXSA-N

Smiles

CC(C)(C)C(/C(=CC1CCCCC1)/n2cncn2)O

InChI

InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+

Property Name	Value
Molecular Formula	C15H25N3O
Molecular Weight	263.2
AlogP	3.11
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	50.94
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H25N3O

Molecular Weight

263.2

AlogP

3.11

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

50.94

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	76608-88-3
NORMAN SUSDAT
FDA SRS	035WC6W66U
PubChem	6437842
ChemSpider	4942364.0

Resources

Reference

CAS NUMBER

76608-88-3

NORMAN SUSDAT

FDA SRS

035WC6W66U

PubChem

6437842

ChemSpider

4942364.0

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

TRIAPENTHENOL

Structure

Physicochemical Descriptors

Cross References