EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GH9IW85221
EPA CompTox	DTXSID7023568

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GH9IW85221

EPA CompTox

DTXSID7023568


InChI Key	HMEYVGGHISAPJR-VQCPGFMQSA-N
Smiles	O[N+](=O)[O-].CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(cccc4O)[C@@]3(C)O)C(=O)[C@]2(O)C(=O)/C(=C(O)/NCN2CCCC2)/C1=O
InChI	InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14-,15+,20+,26-,27+/m0/s1

InChI Key

HMEYVGGHISAPJR-VQCPGFMQSA-N

Smiles

O[N+](=O)[O-].CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(cccc4O)[C@@]3(C)O)C(=O)[C@]2(O)C(=O)/C(=C(O)/NCN2CCCC2)/C1=O

InChI

InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14-,15+,20+,26-,27+/m0/s1

Property Name	Value
Molecular Formula	C27H33N3O8
Molecular Weight	527.23
AlogP	0.31
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	170.87
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C27H33N3O8

Molecular Weight

527.23

AlogP

0.31

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

170.87

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	751-97-3
NORMAN SUSDAT
FDA SRS	GH9IW85221
ChemSpider	4445374.0

Resources

Reference

CAS NUMBER

751-97-3

NORMAN SUSDAT

FDA SRS

GH9IW85221

ChemSpider

4445374.0

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

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