EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00197828

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00197828


InChI Key	PVLSEUVJZATYSQ-HCTWMNLQSA-N
Smiles	CCCCCCCCCCCC(=O)OC1COC2C(COC12)OC(=O)CCCCCCCCCCC
InChI	InChI=1S/C30H54O6/c1-3-5-7-9-11-13-15-17-19-21-27(31)35-25-23-33-30-26(24-34-29(25)30)36-28(32)22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24H2,1-2H3/t25-,26+,29-,30-/m0/s1

InChI Key

PVLSEUVJZATYSQ-HCTWMNLQSA-N

Smiles

CCCCCCCCCCCC(=O)OC1COC2C(COC12)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C30H54O6/c1-3-5-7-9-11-13-15-17-19-21-27(31)35-25-23-33-30-26(24-34-29(25)30)36-28(32)22-20-18-16-14-12-10-8-6-4-2/h25-26,29-30H,3-24H2,1-2H3/t25-,26+,29-,30-/m0/s1

Property Name	Value
Molecular Formula	C30H54O6
Molecular Weight	510.39
AlogP	7.45
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	22.0
Polar Surface Area	71.06
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C30H54O6

Molecular Weight

510.39

AlogP

7.45

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

22.0

Polar Surface Area

71.06

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	49555-48-8
NORMAN SUSDAT
PubChem	56841638
ChemSpider	8919637.0

Resources

Reference

CAS NUMBER

49555-48-8

NORMAN SUSDAT

PubChem

56841638

ChemSpider

8919637.0

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

1,4:3,6-DIANHYDRO-D-GLUCITOL DIDODECANOATE

Structure

Physicochemical Descriptors

Cross References