EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID701021884

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID701021884


InChI Key	TTZKGYULRVDFJJ-GIVMLJSASA-N
Smiles	O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C1OCC(O)C1O)CCCCCCCC=CCCCCCCCC
InChI	InChI=1/C42H76O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)47-36-38(42-41(46)37(43)35-48-42)49-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-43,46H,3-16,21-36H2,1-2H3

InChI Key

TTZKGYULRVDFJJ-GIVMLJSASA-N

Smiles

O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C1OCC(O)C1O)CCCCCCCC=CCCCCCCCC

InChI

InChI=1/C42H76O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)47-36-38(42-41(46)37(43)35-48-42)49-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-43,46H,3-16,21-36H2,1-2H3

Property Name	Value
Molecular Formula	C42H76O7
Molecular Weight	692.56
AlogP	10.64
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	34.0
Polar Surface Area	102.29
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C42H76O7

Molecular Weight

692.56

AlogP

10.64

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

34.0

Polar Surface Area

102.29

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	29116-98-1
NORMAN SUSDAT
PubChem	22833309
ChemSpider	17215398.0

Resources

Reference

CAS NUMBER

29116-98-1

NORMAN SUSDAT

PubChem

22833309

ChemSpider

17215398.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SORBITAN, DI-(9Z)-9-OCTADECENOATE

Structure

Physicochemical Descriptors

Cross References