EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G9SMF8Q3J2
EPA CompTox	DTXSID70234916

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G9SMF8Q3J2

EPA CompTox

DTXSID70234916


InChI Key	BLXLORWYXGINLY-UHFFFAOYSA-N
Smiles	COCCCOC(=O)c1c(cccc1)C(=O)OCCCOC
InChI	InChI=1S/C16H22O6/c1-19-9-5-11-21-15(17)13-7-3-4-8-14(13)16(18)22-12-6-10-20-2/h3-4,7-8H,5-6,9-12H2,1-2H3

InChI Key

BLXLORWYXGINLY-UHFFFAOYSA-N

Smiles

COCCCOC(=O)c1c(cccc1)C(=O)OCCCOC

InChI

InChI=1S/C16H22O6/c1-19-9-5-11-21-15(17)13-7-3-4-8-14(13)16(18)22-12-6-10-20-2/h3-4,7-8H,5-6,9-12H2,1-2H3

Property Name	Value
Molecular Formula	C16H22O6
Molecular Weight	310.14
AlogP	2.07
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	71.06
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H22O6

Molecular Weight

310.14

AlogP

2.07

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

71.06

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	85661-30-9
NORMAN SUSDAT
FDA SRS	G9SMF8Q3J2
PubChem	3020871
ChemSpider	2287648.0

Resources

Reference

CAS NUMBER

85661-30-9

NORMAN SUSDAT

FDA SRS

G9SMF8Q3J2

PubChem

3020871

ChemSpider

2287648.0

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

BIS(3-METHOXYPROPYL) PHTHALATE

Structure

Physicochemical Descriptors

Cross References