EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VMX449YP3L
EPA CompTox	DTXSID4022288

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VMX449YP3L

EPA CompTox

DTXSID4022288


InChI Key	DJRKHTCUXRGYEU-UHFFFAOYSA-N
Smiles	CCCCCCOc1ccc(N)cc1
InChI	InChI=1S/C12H19NO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3

InChI Key

DJRKHTCUXRGYEU-UHFFFAOYSA-N

Smiles

CCCCCCOc1ccc(N)cc1

InChI

InChI=1S/C12H19NO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3

Property Name	Value
Molecular Formula	C12H19N1O1
Molecular Weight	193.15
AlogP	3.23
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	35.25
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H19N1O1

Molecular Weight

193.15

AlogP

3.23

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

35.25

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	39905-57-2
NORMAN SUSDAT
FDA SRS	VMX449YP3L
PubChem	38360
ChemSpider	35159.0

Resources

Reference

CAS NUMBER

39905-57-2

NORMAN SUSDAT

FDA SRS

VMX449YP3L

PubChem

38360

ChemSpider

35159.0

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

4-HEXYLOXYANILINE

Structure

Physicochemical Descriptors

Cross References