EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S3ASM14UAS
EPA CompTox	DTXSID8036312

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S3ASM14UAS

EPA CompTox

DTXSID8036312


InChI Key	BLBJUGKATXCWET-UHFFFAOYSA-N
Smiles	CCC(=O)OC1CC2CC1C3CC=CC23
InChI	InChI=1S/C13H18O2/c1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10/h3-4,8-12H,2,5-7H2,1H3

InChI Key

BLBJUGKATXCWET-UHFFFAOYSA-N

Smiles

CCC(=O)OC1CC2CC1C3CC=CC23

InChI

InChI=1S/C13H18O2/c1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10/h3-4,8-12H,2,5-7H2,1H3

Property Name	Value
Molecular Formula	C13H18O2
Molecular Weight	206.13
AlogP	2.54
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H18O2

Molecular Weight

206.13

AlogP

2.54

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	17511-60-3
NORMAN SUSDAT
FDA SRS	S3ASM14UAS
PubChem	86579
ChemSpider	78087.0

Resources

Reference

CAS NUMBER

17511-60-3

NORMAN SUSDAT

FDA SRS

S3ASM14UAS

PubChem

86579

ChemSpider

78087.0

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

4,7-METHANO-1H-INDEN-6-OL, 3A,4,5,6,7,7A-HEXAHYDRO-, PROPANOATE

Structure

Physicochemical Descriptors

Cross References