EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	642VCU97YR
EPA CompTox	DTXSID40216769

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

642VCU97YR

EPA CompTox

DTXSID40216769


InChI Key	GQRUHVMVWNKUFW-UHFFFAOYSA-N
Smiles	CC(C)C1=CC2=CCC3C(C)(CO)CCCC3(C)C2CC1
InChI	InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3

InChI Key

GQRUHVMVWNKUFW-UHFFFAOYSA-N

Smiles

CC(C)C1=CC2=CCC3C(C)(CO)CCCC3(C)C2CC1

InChI

InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3

Property Name	Value
Molecular Formula	C20H32O1
Molecular Weight	288.25
AlogP	5.11
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H32O1

Molecular Weight

288.25

AlogP

5.11

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	666-84-2
NORMAN SUSDAT
FDA SRS	642VCU97YR
PubChem	102461
ChemSpider	92537.0

Resources

Reference

CAS NUMBER

666-84-2

NORMAN SUSDAT

FDA SRS

642VCU97YR

PubChem

102461

ChemSpider

92537.0

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

ABIETYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References