EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X9X049Z30I
EPA CompTox	DTXSID50866517

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X9X049Z30I

EPA CompTox

DTXSID50866517


InChI Key	AIALTZSQORJYNJ-UHFFFAOYSA-N
Smiles	CC1(C)CCCC2(C)C1CCC(C)(O)C2CCO
InChI	InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3

InChI Key

AIALTZSQORJYNJ-UHFFFAOYSA-N

Smiles

CC1(C)CCCC2(C)C1CCC(C)(O)C2CCO

InChI

InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3

Property Name	Value
Molecular Formula	C16H30O2
Molecular Weight	254.22
AlogP	3.36
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.46
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H30O2

Molecular Weight

254.22

AlogP

3.36

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.46

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	38419-75-9
NORMAN SUSDAT
FDA SRS	X9X049Z30I
PubChem	91915
ChemSpider	82995.0

Resources

Reference

CAS NUMBER

38419-75-9

NORMAN SUSDAT

FDA SRS

X9X049Z30I

PubChem

91915

ChemSpider

82995.0

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

1-NAPHTHALENEETHANOL, DECAHYDRO-2-HYDROXY-2,5,5,8A-TETRAMETHYL-

Structure

Physicochemical Descriptors

Cross References