EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3DQS188SY5
EPA CompTox	DTXSID4048484

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3DQS188SY5

EPA CompTox

DTXSID4048484


InChI Key	LREQLEBVOXIEOM-UHFFFAOYSA-N
Smiles	CC(N)CCCC(C)(C)O
InChI	InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3

InChI Key

LREQLEBVOXIEOM-UHFFFAOYSA-N

Smiles

CC(N)CCCC(C)(C)O

InChI

InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3

Property Name	Value
Molecular Formula	C8H19N1O1
Molecular Weight	145.15
AlogP	1.27
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	46.25
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H19N1O1

Molecular Weight

145.15

AlogP

1.27

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

46.25

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	372-66-7
NORMAN SUSDAT
FDA SRS	3DQS188SY5
PubChem	3590
ChemSpider	3464.0

Resources

Reference

CAS NUMBER

372-66-7

NORMAN SUSDAT

FDA SRS

3DQS188SY5

PubChem

3590

ChemSpider

3464.0

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

HEPTAMINOL

Structure

Physicochemical Descriptors

Cross References