EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B75K17AQS7
EPA CompTox	DTXSID90196027

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B75K17AQS7

EPA CompTox

DTXSID90196027


InChI Key	DIMWHKNNIBAPFI-UHFFFAOYSA-N
Smiles	C(C1OCCO1)C1OCCO1
InChI	InChI=1S/C7H12O4/c1-2-9-6(8-1)5-7-10-3-4-11-7/h6-7H,1-5H2

InChI Key

DIMWHKNNIBAPFI-UHFFFAOYSA-N

Smiles

C(C1OCCO1)C1OCCO1

InChI

InChI=1S/C7H12O4/c1-2-9-6(8-1)5-7-10-3-4-11-7/h6-7H,1-5H2

Property Name	Value
Molecular Formula	C7H12O4
Molecular Weight	160.07
AlogP	0.12
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	36.92
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H12O4

Molecular Weight

160.07

AlogP

0.12

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

36.92

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	4405-17-8
NORMAN SUSDAT
FDA SRS	B75K17AQS7
PubChem	78121
ChemSpider	70498.0

Resources

Reference

CAS NUMBER

4405-17-8

NORMAN SUSDAT

FDA SRS

B75K17AQS7

PubChem

78121

ChemSpider

70498.0

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...

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Last update: Monday, 3 November 2025

2,2'-METHYLENEBIS(1,3-DIOXOLANE)

Structure

Physicochemical Descriptors

Cross References