EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	S7W3YU5F6G
EPA CompTox	DTXSID70972124

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

S7W3YU5F6G

EPA CompTox

DTXSID70972124


InChI Key	RANGFOQREJPKIH-QZQWDYNDSA-N
Smiles	CC1=C[C@@H]2[C@](C(C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)COC(=O)C
InChI	InChI=1S/C19H24O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-13,15-16,23H,6-8H2,1-4H3/t12-,13-,15?,16-,17-,18-,19+/m1/s1

InChI Key

RANGFOQREJPKIH-QZQWDYNDSA-N

Smiles

CC1=C[C@@H]2[C@](C(C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)COC(=O)C

InChI

InChI=1S/C19H24O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-13,15-16,23H,6-8H2,1-4H3/t12-,13-,15?,16-,17-,18-,19+/m1/s1

Property Name	Value
Molecular Formula	C19H24O8
Molecular Weight	380.15
AlogP	0.3
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	111.66
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H24O8

Molecular Weight

380.15

AlogP

0.3

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

111.66

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	56676-60-9
NORMAN SUSDAT
FDA SRS	S7W3YU5F6G
PubChem	21120844

Resources

Reference

CAS NUMBER

56676-60-9

NORMAN SUSDAT

FDA SRS

S7W3YU5F6G

PubChem

21120844

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

3,15-DIACETYLDEOXYNIVALENOL

Structure

Physicochemical Descriptors

Cross References